(2S)-4-amino-2-hydroxybutanoic acid

• ChemBase ID: 67297
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: C(=O)([C@H](CCN)O)O
• Canonical SMILES: NCC[C@@H](C(=O)O)O
• InChI: InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
• InChIKey: IVUOMFWNDGNLBJ-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-amino-2-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-4-amino-2-hydroxybutanoic acid
• Synonyms: (S)-(-)-4-Amino-2-hydroxybutyric acid; (S)-4-Amino-2-hydroxybutanoic acid; (2S)-4-amino-2-hydroxybutanoic acid; (S)-4-Amino-2-hydroxybutyric acid; (S)-(-)-4-氨基-2-羟基丁酸; (S)-4-氨基-2-羟丁酸

Database IDs

• CAS Number: 40371-51-5
• MDL Number: MFCD00674110
• PubChem SID: 162033033; 24870402
• PubChem CID: 2733929

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: 200 - 202°C; 200-203 °C(lit.)
• Optical Rotation: [α]23/D -30°, c = 1 in H2O
• Hydrophobicity(logP): -4.142

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Linear Formula: H2NCH2CH2CH(OH)CO2H

DETAILS

Sigma Aldrich - 467359

Application
Building block for enantiopure 3-hydroxypyrrolidin-2-ones.1
Packaging
5, 25 g in glass bottle