ethyl (2R,3R)-2-amino-3-hydroxybutanoate hydrochloride

• ChemBase ID: 797099
• Molecular Formular: C6H14ClNO3
• Molecular Mass: 183.63326
• Monoisotopic Mass: 183.06622099
• SMILES: Cl.C(=O)([C@@H]([C@@H](C)O)N)OCC
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](O)C)N.Cl
• InChI: InChI=1S/C6H13NO3.ClH/c1-3-10-6(9)5(7)4(2)8;/h4-5,8H,3,7H2,1-2H3;1H/t4-,5-;/m1./s1
• InChIKey: WHKKNTASOQMDMH-TYSVMGFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3R)-2-amino-3-hydroxybutanoate hydrochloride
• IUPAC Traditional name: ethyl (2R,3R)-2-amino-3-hydroxybutanoate hydrochloride
• Synonyms: (2S,3R)-Ethyl 2-aMino-3-hydroxybutanoate hydrochloride

Database IDs

• CAS Number: 39994-70-2

CALCULATED PROPERTIES

• Acid pKa: 14.668824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1075575
• LogD (pH = 7.4): -0.8240867
• Log P: -0.70634425
• Molar Refractivity: 35.9775 cm^3
• Polarizability: 14.742162 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%