(2S)-2-amino-3-(2-chlorophenyl)propanoic acid hydrochloride

• ChemBase ID: 290263
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: N[C@@H](Cc1ccccc1Cl)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1Cl)N.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c10-7-4-2-1-3-6(7)5-8(11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H/t8-;/m0./s1
• InChIKey: JDVNKKKRAFSXTH-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2-chlorophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-(2-chlorophenyl)propanoic acid hydrochloride
• Synonyms: 2-Chloro-L-phenylalanine hydrochloride

Database IDs

• CAS Number: 185030-83-5
• MDL Number: MFCD00077921
• PubChem SID: 180675794
• PubChem CID: 51358182

CALCULATED PROPERTIES

• Acid pKa: 1.8550739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58083665
• LogD (pH = 7.4): -0.5850609
• Log P: -0.58090013
• Molar Refractivity: 49.9211 cm^3
• Polarizability: 19.78481 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%