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

• ChemBase ID: 259431
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: C(=O)(CCNCc1c(Cl)cccc1)O.Cl
• Canonical SMILES: OC(=O)CCNCc1ccccc1Cl.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c11-9-4-2-1-3-8(9)7-12-6-5-10(13)14;/h1-4,12H,5-7H2,(H,13,14);1H
• InChIKey: RHFXDKTYJSDZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858047
• PubChem SID: 164315341
• PubChem CID: 42916914

CALCULATED PROPERTIES

• Acid pKa: 3.3359368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62244153
• LogD (pH = 7.4): -0.62984943
• Log P: -0.6210344
• Molar Refractivity: 54.8948 cm^3
• Polarizability: 21.61702 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%