2-[(4-chlorophenyl)amino]butanoic acid

• ChemBase ID: 307871
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(C(Nc1ccc(Cl)cc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClNO2/c1-2-9(10(13)14)12-8-5-3-7(11)4-6-8/h3-6,9,12H,2H2,1H3,(H,13,14)
• InChIKey: CGGIPYHWUZWLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)amino]butanoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)amino]butanoic acid
• Synonyms: 2-[(4-chlorophenyl)amino]butanoic acid

Database IDs

• CAS Number: 199679-86-2
• MDL Number: MFCD09864410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9941104
• LogD (pH = 7.4): -0.5249087
• Log P: 1.697675
• Molar Refractivity: 56.1591 cm^3
• Polarizability: 21.233473 Å^3
• Polar Surface Area: 49.33 Å^2