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

• ChemBase ID: 228344
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(c1ccc(cc1)Cl)NCCCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)Cl)NCCCC(=O)O
• InChI: InChI=1S/C11H12ClNO3/c12-9-5-3-8(4-6-9)11(16)13-7-1-2-10(14)15/h3-6H,1-2,7H2,(H,13,16)(H,14,15)
• InChIKey: OWNIULYDSMYROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)formamido]butanoic acid
• Synonyms: 4-(4-Chloro-benzoylamino)-butyric acid

Database IDs

• CAS Number: 71455-51-1
• MDL Number: MFCD00454793
• PubChem SID: 164284254
• PubChem CID: 2232574

CALCULATED PROPERTIES

• Acid pKa: 3.9261327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0747298
• LogD (pH = 7.4): -1.5446393
• Log P: 1.6552641
• Molar Refractivity: 60.3769 cm^3
• Polarizability: 22.994686 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%