(2S,3S)-2-amino-3-hydroxybutanoic acid

• ChemBase ID: 147424
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: C[C@@H]([C@@H](C(=O)O)N)O
• Canonical SMILES: C[C@@H]([C@@H](C(=O)O)N)O
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
• InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-hydroxybutanoic acid
• IUPAC Traditional name: L-allothreonine
• Synonyms: (2S,3S)-2-Amino-3-hydroxybutyric acid; L-allo-Threonine; H-allo-Thr-OH; L-Allothreonine; (2S,3S)-2-氨基-3-羟基丁酸; L-别苏氨酸; L-allo-苏氨酸

Database IDs

• CAS Number: 28954-12-3
• EC Number: 249-327-2
• MDL Number: MFCD00064268
• Beilstein Number: 1721645
• PubChem SID: 24852626; 24845871; 162241612
• PubChem CID: 99289

CALCULATED PROPERTIES

• Acid pKa: 2.207432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4708102
• LogD (pH = 7.4): -3.4806278
• Log P: -3.4709635
• Molar Refractivity: 26.4598 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~275 °C (dec.); 272 °C (dec.)(lit.); 272°C dec.
• Optical Rotation: [α]20/D +33±2°, c = 1% in 1 M HCl; [α]23/D +9.0°, c = 2 in H2O

Safety Information

• RTECS: BA4055000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC); 98%; 99%
• Grade: puriss.
• Linear Formula: CH3CH(OH)CH(NH2)CO2H

DETAILS

Sigma Aldrich - 210269

Packaging
250 mg in glass bottle

Sigma Aldrich - 05753

Other Notes
Sales restrictions may apply