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

• ChemBase ID: 132445
• Molecular Formular: C5H12ClNO3
• Molecular Mass: 169.60668
• Monoisotopic Mass: 169.05057093
• SMILES: CC([C@@H](C(=O)OC)N)O.Cl
• Canonical SMILES: COC(=O)[C@H](C(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-;/m0./s1
• InChIKey: OZSJLLVVZFTDEY-LXNQBTANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-hydroxybutanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-hydroxybutanoate hydrochloride
• Synonyms: L-Threonine methyl ester hydrochloride

Database IDs

• CAS Number: 39994-75-7
• EC Number: 254-738-5
• MDL Number: MFCD00037677
• Beilstein Number: 3562717
• PubChem SID: 24900327; 24889195; 162226722
• PubChem CID: 12821756

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

Physical Property

• Optical Rotation: [α]20/D -16±2°, c = 0.5% in 5 M HCl

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (AT)
• Grade: purum
• Linear Formula: CH3CH(OH)CH(NH2)COOCH3 · HCl