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

• ChemBase ID: 144778
• 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-/m1/s1
• InChIKey: MUVQIIBPDFTEKM-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-aminobutane-1,3-diol
• IUPAC Traditional name: (2R,3R)-2-aminobutane-1,3-diol
• Synonyms: (2R,3R)-2-Amino-1,3-butanediol; L-Threoninol; (2R,3R)-2-氨基-1,3-丁二醇; L-苏氨醇

Database IDs

• CAS Number: 3228-51-1
• MDL Number: MFCD00191173
• Beilstein Number: 6130524
• PubChem SID: 24870627; 24889196; 162238990
• PubChem CID: 2033049

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: 49-54 °C(lit.); 54-57 °C
• Optical Rotation: [α]20/D -4.2°, c = 1% in H2O; [α]20/D -6.5±0.5°, c = 1% in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (sum of enantiomers, TLC); 97%
• Grade: purum
• Shipped in: wet ice
• Linear Formula: CH3CH(OH)CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 469963

Packaging
1 g in glass bottle