2-aminopropanoic acid

• ChemBase ID: 148920
• Molecular Formular: C3H7NO2
• Molecular Mass: 90.0865889
• Monoisotopic Mass: 90.04471336
• SMILES: CC(C(=O)O)[15NH2]
• Canonical SMILES: CC(C(=O)O)[15NH2]
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i4+1
• InChIKey: QNAYBMKLOCPYGJ-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropanoic acid
• IUPAC Traditional name: alanine
• Synonyms: DL-Alanine-15N; DL-丙氨酸-15N

Database IDs

• CAS Number: 71261-64-8
• MDL Number: MFCD00064409
• PubChem SID: 24858033; 162243091
• PubChem CID: 51283

CALCULATED PROPERTIES

• Acid pKa: 2.4748974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.840927
• LogD (pH = 7.4): -2.843974
• Log P: -2.840788
• Molar Refractivity: 20.4973 cm^3
• Polarizability: 8.358352 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 90.07 by atom % calculation
• Linear Formula: CH3CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 299308

Packaging
1 g in glass bottle
250 mg in glass bottle
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