(2S,3R)-2-amino-3-(benzyloxy)butanoic acid hydrochloride

• ChemBase ID: 289228
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: N[C@@H]([C@H](OCc1ccccc1)C)C(=O)O.Cl
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)N)OCc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9;/h2-6,8,10H,7,12H2,1H3,(H,13,14);1H/t8-,10+;/m1./s1
• InChIKey: XECHCUXLJZQHOJ-SCYNACPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-(benzyloxy)butanoic acid hydrochloride
• IUPAC Traditional name: (2S,3R)-2-amino-3-(benzyloxy)butanoic acid hydrochloride
• Synonyms: H-Thr(Bzl)-OH HCl

Database IDs

• CAS Number: 60856-51-1
• MDL Number: MFCD00235875
• PubChem SID: 180674759
• PubChem CID: 13919385

CALCULATED PROPERTIES

• Acid pKa: 2.3359416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1024874
• LogD (pH = 7.4): -1.1150466
• Log P: -1.102677
• Molar Refractivity: 55.8236 cm^3
• Polarizability: 22.266666 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%