4-[(4-chlorophenyl)carbamoyl]butanoic acid

• ChemBase ID: 56106
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(CCCC(=O)O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCCC(=O)O
• InChI: InChI=1S/C11H12ClNO3/c12-8-4-6-9(7-5-8)13-10(14)2-1-3-11(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)
• InChIKey: WWDMQLBWGBGYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)carbamoyl]butanoic acid
• Synonyms: 5-[(4-Chlorophenyl)amino]-5-oxopentanoic acid

Database IDs

• CAS Number: 40828-92-0
• MDL Number: MFCD00029854
• PubChem SID: 162060869
• PubChem CID: 765844

CALCULATED PROPERTIES

• Acid pKa: 4.048905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62184334
• LogD (pH = 7.4): -1.0459186
• Log P: 2.0844324
• Molar Refractivity: 61.2201 cm^3
• Polarizability: 23.182579 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false