(3S)-4-amino-3-hydroxybutanoic acid

• ChemBase ID: 140923
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: C([C@@H](CN)O)C(=O)O
• Canonical SMILES: NC[C@H](CC(=O)O)O
• InChI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
• InChIKey: YQGDEPYYFWUPGO-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-amino-3-hydroxybutanoic acid
• IUPAC Traditional name: (3S)-4-amino-3-hydroxybutanoic acid
• Synonyms: (S)-(+)-4-Amino-3-hydroxybutyric acid; (S)-(+)-4-氨基-3-羟基丁酸

Database IDs

• CAS Number: 7013-05-0
• MDL Number: MFCD00672884
• PubChem SID: 24878647; 162235161
• PubChem CID: 6971281

CALCULATED PROPERTIES

• Acid pKa: 4.0998235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8171768
• LogD (pH = 7.4): -3.805873
• Log P: -3.8045974
• Molar Refractivity: 26.6653 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: 207-212 °C
• Optical Rotation: [α]20/D +20.0°, c = 1.7 in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H9NO3

DETAILS

Sigma Aldrich - 542946

Packaging
1, 5 g in glass bottle