methyl (2S,3R)-2-amino-3-hydroxybutanoate hydrochloride

• ChemBase ID: 293178
• Molecular Formular: C5H12ClNO3
• Molecular Mass: 169.60668
• Monoisotopic Mass: 169.05057093
• SMILES: N[C@@H]([C@H](O)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@H]([C@H](O)C)N.Cl
• InChI: InChI=1S/C5H11NO3.ClH/c1-3(7)4(6)5(8)9-2;/h3-4,7H,6H2,1-2H3;1H/t3-,4+;/m1./s1
• InChIKey: OZSJLLVVZFTDEY-HJXLNUONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-2-amino-3-hydroxybutanoate hydrochloride
• IUPAC Traditional name: methyl (2S,3R)-2-amino-3-hydroxybutanoate hydrochloride
• Synonyms: Methyl L-threoninate hydrochloride

Database IDs

• CAS Number: 39994-75-7
• MDL Number: MFCD00037677
• PubChem SID: 180678709
• PubChem CID: 2734893

CALCULATED PROPERTIES

• Acid pKa: 14.668839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4646757
• LogD (pH = 7.4): -1.1809732
• Log P: -1.0631522
• Molar Refractivity: 31.2289 cm^3
• Polarizability: 12.918445 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%