2-{[2-(4-chlorophenyl)ethyl]amino}benzoic acid

• ChemBase ID: 251981
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: c1(C(=O)O)c(NCCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CCNc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14ClNO2/c16-12-7-5-11(6-8-12)9-10-17-14-4-2-1-3-13(14)15(18)19/h1-8,17H,9-10H2,(H,18,19)
• InChIKey: KNCYBGUGQJEWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorophenyl)ethyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[2-(4-chlorophenyl)ethyl]amino}benzoic acid
• Synonyms: 2-{[2-(4-chlorophenyl)ethyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD08162439
• PubChem SID: 164307891
• PubChem CID: 7721337

CALCULATED PROPERTIES

• Acid pKa: 4.913879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4237201
• LogD (pH = 7.4): 1.6880242
• Log P: 4.3707857
• Molar Refractivity: 77.6804 cm^3
• Polarizability: 28.855974 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 5.17

Product Information

• Purity: 95%