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

• ChemBase ID: 259819
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: C(=O)(CCNCc1cc(Cl)ccc1)O.Cl
• Canonical SMILES: OC(=O)CCNCc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c11-9-3-1-2-8(6-9)7-12-5-4-10(13)14;/h1-3,6,12H,4-5,7H2,(H,13,14);1H
• InChIKey: TZBRYZAAFUVUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197042
• PubChem SID: 164315729
• PubChem CID: 42916915

CALCULATED PROPERTIES

• Acid pKa: 3.3140223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6229479
• LogD (pH = 7.4): -0.62343913
• Log P: -0.6214263
• Molar Refractivity: 54.8948 cm^3
• Polarizability: 21.613184 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%