4-amino-2-hydroxybutanoic acid

• ChemBase ID: 70831
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: C(=O)(C(CCN)O)O
• Canonical SMILES: NCCC(C(=O)O)O
• InChI: InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)
• InChIKey: IVUOMFWNDGNLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-hydroxybutanoic acid
• IUPAC Traditional name: 4-amino-2-hydroxybutanoic acid
• Synonyms: 4-Amino-2-hydroxybutanoic acid

Database IDs

• CAS Number: 13477-53-7
• MDL Number: MFCD00797835
• PubChem SID: 162036540
• PubChem CID: 26062

CALCULATED PROPERTIES

• Acid pKa: 3.682898
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8336527
• LogD (pH = 7.4): -3.8297465
• Log P: -3.828955
• Molar Refractivity: 26.9064 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 206°C
• Hydrophobicity(logP): -4.362

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%