(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 286687
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: N[C@@H](c1ccccc1)[C@@H](O)C(=O)O.Cl
• Canonical SMILES: N[C@H]([C@H](C(=O)O)O)c1ccccc1.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c10-7(8(11)9(12)13)6-4-2-1-3-5-6;/h1-5,7-8,11H,10H2,(H,12,13);1H/t7-,8+;/m0./s1
• InChIKey: OTJZSGZNPDLQAJ-KZYPOYLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid hydrochloride
• Synonyms: (2R,3S)-3-Phenylisoserine hydrochloride

Database IDs

• CAS Number: 132201-32-2
• PubChem SID: 180672218
• PubChem CID: 14807870

CALCULATED PROPERTIES

• Acid pKa: 3.3391342
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1063223
• LogD (pH = 7.4): -2.10913
• Log P: -2.1047745
• Molar Refractivity: 46.3238 cm^3
• Polarizability: 18.525484 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%