2-{[(4-chlorophenyl)methyl]amino}acetic acid hydrochloride

• ChemBase ID: 124387
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: C(=O)(O)CNCc1ccc(Cl)cc1.Cl
• Canonical SMILES: OC(=O)CNCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c10-8-3-1-7(2-4-8)5-11-6-9(12)13;/h1-4,11H,5-6H2,(H,12,13);1H
• InChIKey: IHCCFLKCGJPXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]amino}acetic acid hydrochloride
• IUPAC Traditional name: {[(4-chlorophenyl)methyl]amino}acetic acid hydrochloride
• Synonyms: 2-((4-chlorobenzyl)amino)acetic acid hydrochloride; 2-{[(4-chlorophenyl)methyl]amino}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD17430341
• PubChem SID: 162218740
• PubChem CID: 24186629

CALCULATED PROPERTIES

• Acid pKa: 1.4477327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.85769993
• LogD (pH = 7.4): -0.8601306
• Log P: -0.8577461
• Molar Refractivity: 50.1954 cm^3
• Polarizability: 19.78019 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -0.843

Product Information

• Purity: 95%
• Salt Data: HCl