4-chloro-3-[(cyclohexylcarbamoyl)amino]benzoic acid

• ChemBase ID: 279885
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1Cl)NC1CCCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C14H17ClN2O3/c15-11-7-6-9(13(18)19)8-12(11)17-14(20)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,18,19)(H2,16,17,20)
• InChIKey: KOPGHXBRLVHQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(cyclohexylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(cyclohexylcarbamoyl)amino]benzoic acid
• Synonyms: 4-chloro-3-{[(cyclohexylamino)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD08445028
• PubChem SID: 164335795
• PubChem CID: 16228451

CALCULATED PROPERTIES

• Acid pKa: 3.939686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5945171
• LogD (pH = 7.4): -0.030658409
• Log P: 3.161985
• Molar Refractivity: 77.5696 cm^3
• Polarizability: 29.105465 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.509

Product Information

• Purity: 95%