2-[cyclohexyl(methyl)carbamoyl]benzoic acid

• ChemBase ID: 233574
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C(=O)O)C1CCCCC1
• InChI: InChI=1S/C15H19NO3/c1-16(11-7-3-2-4-8-11)14(17)12-9-5-6-10-13(12)15(18)19/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19)
• InChIKey: VWCGBSLMTUMNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclohexyl(methyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[cyclohexyl(methyl)carbamoyl]benzoic acid
• Synonyms: 2-{[cyclohexyl(methyl)amino]carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD00656058
• PubChem SID: 164289484
• PubChem CID: 2302401

CALCULATED PROPERTIES

• Acid pKa: 3.6567461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.887324
• LogD (pH = 7.4): -0.5943636
• Log P: 2.7280917
• Molar Refractivity: 73.2002 cm^3
• Polarizability: 27.659052 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%