3-amino-2-[(4-chlorophenyl)methyl]propanoic acid hydrochloride

• ChemBase ID: 271513
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: C(C(=O)O)(Cc1ccc(Cl)cc1)CN.Cl
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H
• InChIKey: QCQYRFIMBXDNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-chlorophenyl)methyl]propanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2-[(4-chlorophenyl)methyl]propanoic acid hydrochloride
• Synonyms: 3-amino-2-[(4-chlorophenyl)methyl]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD06227805
• PubChem SID: 164327423
• PubChem CID: 50988693

CALCULATED PROPERTIES

• Acid pKa: 3.5423808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45156366
• LogD (pH = 7.4): -0.4483738
• Log P: -0.44801638
• Molar Refractivity: 54.7781 cm^3
• Polarizability: 21.614523 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -0.553

Product Information

• Purity: 95%