2-[benzyl(methyl)carbamoyl]benzoic acid

• ChemBase ID: 233573
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H15NO3/c1-17(11-12-7-3-2-4-8-12)15(18)13-9-5-6-10-14(13)16(19)20/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: WGSQJWQUCKPCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03193258
• PubChem SID: 164289483
• PubChem CID: 359327

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.6563222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8122824
• LogD (pH = 7.4): -0.66925776
• Log P: 2.6532943
• Molar Refractivity: 76.7986 cm^3
• Polarizability: 28.760433 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%