4-[methyl(phenyl)carbamoyl]benzoic acid

• ChemBase ID: 243713
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(N(c1ccccc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c1-16(13-5-3-2-4-6-13)14(17)11-7-9-12(10-8-11)15(18)19/h2-10H,1H3,(H,18,19)
• InChIKey: KKMHMKLGAUXUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl(phenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 4-[methyl(phenyl)carbamoyl]benzoic acid
• Synonyms: 4-[methyl(phenyl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD12466761
• PubChem SID: 164299623
• PubChem CID: 43452686

CALCULATED PROPERTIES

• Acid pKa: 3.6886442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77700233
• LogD (pH = 7.4): -0.7232332
• Log P: 2.5867796
• Molar Refractivity: 71.9636 cm^3
• Polarizability: 27.100632 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%