ChemSpider 2D Image | .beta.-Alanine | C3H7NO2

β-Alanine

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID234

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β-Alanine
107-95-9 [RN]
203-536-5 [EINECS]
3-Aminopropanoic acid
3-Aminopropansäure [German]
4-04-00-02526 [Beilstein]
Abufene [Trade name]
Acide 3-aminopropanoïque [French]
Alanine, β-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

11P2JDE17B [DBID]
3252 [DBID]
CHEBI:16958 [DBID]
05159_FLUKA [DBID]
146064_ALDRICH [DBID]
239720_ALDRICH [DBID]
A0562_SIGMA [DBID]
A9920_SIGMA [DBID]
AI3-18470 [DBID]
AIDS018621 [DBID]
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  • References
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      202 °C (Decomposes, Literature) Indofine [025502]
      205 °C (Decomposes) Alfa Aesar
      196 °C OU Chemical Safety Data (No longer updated) More details
      196 °C Jean-Claude Bradley Open Melting Point Dataset 15617
      200 °C Jean-Claude Bradley Open Melting Point Dataset 27858
      205 °C (Decomposes) Alfa Aesar A16665
      202 °C (Decomposes, Decomposes, Decomposes) Oakwood
      202 °C (Decomposes, Literature) Indofine [025502] , [025502]
      200 °C / 197 mmHg FooDB FDB002253
      202 °C (Decomposes) Sigma-Aldrich SIGMA-05159
      202 °C (Decomposes) Oakwood 044720
    • Experimental Solubility:

      H2O: 1 M at 20 ?C, clear, colorless Indofine [025502]
      H2O: 1 M at 20 °C, clear, colorless Indofine [025502]
      Soluble to 100 mM in water Tocris Bioscience 0206, 206
    • Experimental Density:

      1.437 g/mL Alfa Aesar A16665
  • Miscellaneous
    • Appearance:

      Colourless needles; Food and Agriculture Organization of the United Nations 3-Aminopropanoic acid
      white crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Keep dry. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 1000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D4346
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16665
      Minimize exposure. OU Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Amino Acids and Derivatives TargetMol T0627
    • Chemical Class:

      A naturally-occurring <locant>beta</locant>-amino acid comprising propionic acid with the amino group in the 3-position. ChEBI CHEBI:16958, CHEBI:57966
      A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16958, CHEBI:16958
      Zwitterionic form of <locant>beta</locant>-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:16958, CHEBI:57966
      Zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57966, CHEBI:57966
    • Compound Source:

      Aegilops tauschii PlantCyc B-ALANINE
      Amaranthus hypochondriacus PlantCyc B-ALANINE
      Amborella trichopoda PlantCyc B-ALANINE
      Anacardium occidentale PlantCyc B-ALANINE
      Ananas comosus PlantCyc B-ALANINE
      Aquilegia coerulea PlantCyc B-ALANINE
      Arabidopsis halleri PlantCyc B-ALANINE
      Arabidopsis lyrata PlantCyc B-ALANINE
      Arabidopsis thaliana col PlantCyc B-ALANINE
      Asparagus officinalis PlantCyc B-ALANINE
      Beta vulgaris subsp. vulgaris PlantCyc B-ALANINE
      beta-alanine betaine biosynthesis PlantCyc B-ALANINE
      beta-alanine biosynthesis I PlantCyc B-ALANINE
      beta-alanine biosynthesis II PlantCyc B-ALANINE
      Boechera stricta PlantCyc B-ALANINE
      Brachypodium distachyon PlantCyc B-ALANINE
      Brassica napus PlantCyc B-ALANINE
      Brassica oleracea var. capitata PlantCyc B-ALANINE
      Brassica oleracea var. oleracea PlantCyc B-ALANINE
      Brassica rapa FPsc PlantCyc B-ALANINE
      Brassica rapa subsp. pekinensis PlantCyc B-ALANINE
      Calotropis gigantea PlantCyc B-ALANINE
      Camptotheca acuminata PlantCyc B-ALANINE
      Cannabis sativa PlantCyc B-ALANINE
      Capsella grandiflora PlantCyc B-ALANINE
      Capsella rubella PlantCyc B-ALANINE
      Capsicum annuum PlantCyc B-ALANINE
      Carica papaya PlantCyc B-ALANINE
      carnosine biosynthesis PlantCyc B-ALANINE
      Catharanthus roseus PlantCyc B-ALANINE
      Chenopodium quinoa PlantCyc B-ALANINE
      Chlamydomonas reinhardtii PlantCyc B-ALANINE
      Chromochloris zofingiensis PlantCyc B-ALANINE
      Cicer arietinum PlantCyc B-ALANINE
      Citrus clementina PlantCyc B-ALANINE
      Citrus sinensis PlantCyc B-ALANINE
      Coccomyxa subellipsoidea C-169 PlantCyc B-ALANINE
      Corchorus capsularis PlantCyc B-ALANINE
      Cucumis sativus PlantCyc B-ALANINE
      Daucus carota subsp. sativus PlantCyc B-ALANINE
      Dianthus caryophyllus PlantCyc B-ALANINE
      Dioscorea rotundata PlantCyc B-ALANINE
      Eucalyptus grandis PlantCyc B-ALANINE
      Eutrema salsugineum PlantCyc B-ALANINE
      Fragaria vesca subsp. vesca PlantCyc B-ALANINE
      Glycine max PlantCyc B-ALANINE
      Gossypium raimondii PlantCyc B-ALANINE
      Helianthus annuus PlantCyc B-ALANINE
      homoglutathione biosynthesis PlantCyc B-ALANINE
      Hordeum vulgare subsp. vulgare PlantCyc B-ALANINE
      Humulus lupulus var. lupulus PlantCyc B-ALANINE
      Kalanchoe fedtschenkoi PlantCyc B-ALANINE
      Kalanchoe laxiflora PlantCyc B-ALANINE
      Leersia perrieri PlantCyc B-ALANINE
      Linum usitatissimum PlantCyc B-ALANINE
      Lotus japonicus PlantCyc B-ALANINE
      Malus domestica PlantCyc B-ALANINE
      Manihot esculenta PlantCyc B-ALANINE
      Marchantia polymorpha PlantCyc B-ALANINE
      Medicago truncatula PlantCyc B-ALANINE
      Micromonas commoda RCC299 PlantCyc B-ALANINE
      Micromonas pusilla CCMP1545 PlantCyc B-ALANINE
      Mimulus guttatus PlantCyc B-ALANINE
      Miscanthus sinensis PlantCyc B-ALANINE
      Musa acuminata PlantCyc B-ALANINE
      Nicotiana tabacum PlantCyc B-ALANINE
      Olea europaea var. sylvestris PlantCyc B-ALANINE
      Oropetium thomaeum PlantCyc B-ALANINE
      Oryza brachyantha PlantCyc B-ALANINE
      Oryza glaberrima PlantCyc B-ALANINE
      Oryza punctata PlantCyc B-ALANINE
      Oryza rufipogon PlantCyc B-ALANINE
      Oryza sativa Japonica Group PlantCyc B-ALANINE
      Ostreococcus lucimarinus PlantCyc B-ALANINE
      Panicum hallii PlantCyc B-ALANINE
      Panicum virgatum PlantCyc B-ALANINE
      Petunia axillaris PlantCyc B-ALANINE
      Phaseolus vulgaris PlantCyc B-ALANINE
      phosphopantothenate biosynthesis I PlantCyc B-ALANINE
      phosphopantothenate biosynthesis II PlantCyc B-ALANINE
      Physcomitrella patens PlantCyc B-ALANINE
      Populus trichocarpa PlantCyc B-ALANINE
      Prunus persica PlantCyc B-ALANINE
      Ricinus communis PlantCyc B-ALANINE
      Rosa chinensis PlantCyc B-ALANINE
      Rosa multiflora PlantCyc B-ALANINE
      Salvia miltiorrhiza PlantCyc B-ALANINE
      Selaginella moellendorffii PlantCyc B-ALANINE
      Setaria italica PlantCyc B-ALANINE
      Setaria viridis PlantCyc B-ALANINE
      Solanum lycopersicum PlantCyc B-ALANINE
      Solanum melongena PlantCyc B-ALANINE
      Solanum pennellii PlantCyc B-ALANINE
      Solanum tuberosum PlantCyc B-ALANINE
      Sorghum bicolor PlantCyc B-ALANINE
      Sphagnum fallax PlantCyc B-ALANINE
      Spinacia oleracea PlantCyc B-ALANINE
      Spirodela polyrhiza PlantCyc B-ALANINE
      Thellungiella parvula PlantCyc B-ALANINE
      Theobroma cacao PlantCyc B-ALANINE
      Trifolium pratense PlantCyc B-ALANINE
      Triticum aestivum PlantCyc B-ALANINE
      Triticum urartu PlantCyc B-ALANINE
      uracil degradation I (reductive) PlantCyc B-ALANINE
      Vitis vinifera PlantCyc B-ALANINE
      Volvox carteri PlantCyc B-ALANINE
      Zea mays subsp. mays PlantCyc B-ALANINE
      Zostera marina PlantCyc B-ALANINE
    • Bio Activity:

      (R)-pantolactone + beta-alanine <--> (R)-pantothenate + H+ PlantCyc B-ALANINE
      3-aminopropanal + NAD(P)+ + H2O -> beta-alanine + NAD(P)H + 2 H+ PlantCyc B-ALANINE
      3-oxopropanoate + L-alanine -> beta-alanine + pyruvate PlantCyc B-ALANINE
      3-ureidopropanoate + H2O + 2 H+ -> beta-alanine + ammonium + CO2 PlantCyc B-ALANINE
      Amino Acids & Building Blocks TargetMol T0627
      Amino Acids and Derivatives TargetMol T0627
      beta-alanine + (R)-pantoate + ATP -> (R)-pantothenate + AMP + diphosphate + H+ PlantCyc B-ALANINE
      beta-alanine + gamma-L-glutamyl-L-cysteine + ATP -> homoglutathione + ADP + phosphate + H+ PlantCyc B-ALANINE
      beta-alanine + L-histidine + ATP -> carnosine + ADP + phosphate + H+ PlantCyc B-ALANINE
      Endogenous glycine agonist, more selective than taurine (Cat. No. 0209) Tocris Bioscience 0206, 206
      Glycine Receptors Tocris Bioscience 206
      Ion Channels Tocris Bioscience 206
      Ligand-gated Ion Channels Tocris Bioscience 206
      Non-specific endogenous agonist at the inhibitory glycine receptor. More selective than taurine (Cat. No. 0209). Also distinguishes between GABA transporters (IC50 values are 19, 58, 110, 1320 and 569 0 ?M for rGAT-2, hGAT-3, rGAT-3, hBGT-3 and hGAT-1 respectively). Tocris Bioscience 0206
      Non-specific endogenous agonist at the inhibitory glycine receptor. More selective than taurine (Cat. No. 0209). Also distinguishes between GABA transporters (IC50 values are 19, 58, 110, 1320 and 5690 ?M for rGAT-2, hGAT-3, rGAT-3, hBGT-3 and hGAT-1 respectively). Tocris Bioscience 206
      Non-specific endogenous agonist at the inhibitory glycine receptor. More selective than taurine (Cat. No. 0209). Also distinguishes between GABA transporters (IC50 values are 19, 58, 110, 1320 and 5690 muM for rGAT-2, hGAT-3, rGAT-3, hBGT-3 and hGAT-1 respectively). Tocris Bioscience 206
      S-adenosyl-L-methionine + beta-alanine -> N-methyl-beta-alanine + S-adenosyl-L-homocysteine + H+ PlantCyc B-ALANINE
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 237.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.2±6.0 kJ/mol
Flash Point: 97.2±22.6 °C
Index of Refraction: 1.463
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 76.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.09
    Log Kow (Exper. database match) =  -3.05
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-007  (Modified Grain method)
    MP  (exp database):  200 dec deg C
    Subcooled liquid VP: 1.69E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.285e+005
       log Kow used: -3.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.45e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  545000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-011  atm-m3/mole
   Group Method:   8.48E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.593E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.05  (exp database)
  Log Kaw used:  -8.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3913  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7604
   Biowin6 (MITI Non-Linear Model):   0.8406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2521
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 5.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  7.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  5.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0656 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.664
      Log Koc:  0.221 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.05 (expkow database)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.517E+007  hours   (2.715E+006 days)
    Half-Life from Model Lake : 7.109E+008  hours   (2.962E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000305        7.76         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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