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

• ChemBase ID: 258879
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: C(=O)(C(NCc1c(Cl)cccc1)C)O.Cl
• Canonical SMILES: OC(=O)C(NCc1ccccc1Cl)C.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c1-7(10(13)14)12-6-8-4-2-3-5-9(8)11;/h2-5,7,12H,6H2,1H3,(H,13,14);1H
• InChIKey: WCFYWXLAYRHLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857883
• PubChem SID: 164314789
• PubChem CID: 42935488

CALCULATED PROPERTIES

• Acid pKa: 1.5761495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28822902
• LogD (pH = 7.4): -0.29719368
• Log P: -0.28824243
• Molar Refractivity: 54.6893 cm^3
• Polarizability: 21.617018 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): -0.927

Product Information

• Purity: 95%