(2S,3S)-2-aminobutane-1,3-diol

• ChemBase ID: 151154
• Molecular Formular: C4H11NO2
• Molecular Mass: 105.13564
• Monoisotopic Mass: 105.0789786
• SMILES: C[C@@H]([C@H](CO)N)O
• Canonical SMILES: OC[C@@H]([C@@H](O)C)N
• InChI: InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m0/s1
• InChIKey: MUVQIIBPDFTEKM-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-aminobutane-1,3-diol
• IUPAC Traditional name: (2S,3S)-2-aminobutane-1,3-diol
• Synonyms: D-Threoninol; H-D-Thr-ol; D-苏氨醇

Database IDs

• CAS Number: 44520-55-0
• MDL Number: MFCD00270215
• PubChem SID: 162245312; 24870631
• PubChem CID: 7020320

CALCULATED PROPERTIES

• Acid pKa: 14.6380625
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.49338
• LogD (pH = 7.4): -3.4004476
• Log P: -1.5293208
• Molar Refractivity: 26.5924 cm^3
• Polarizability: 10.888223 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57.5-61.5 °C(lit.)
• Optical Rotation: [α]20/D 4.5±0.5°, c = 1 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3CH(OH)CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 470023

Packaging
1 g in glass bottle