2-[methyl(phenyl)amino]benzoic acid

• ChemBase ID: 259059
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1(c(N(c2ccccc2)C)cccc1)C(=O)O
• Canonical SMILES: CN(c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H13NO2/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(16)17/h2-10H,1H3,(H,16,17)
• InChIKey: RGHUOXSZSHFHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(phenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[methyl(phenyl)amino]benzoic acid
• Synonyms: 2-[methyl(phenyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00092890
• PubChem SID: 164314969
• PubChem CID: 12622276

CALCULATED PROPERTIES

• Acid pKa: 3.822213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6136698
• LogD (pH = 7.4): 0.042382196
• Log P: 3.2944305
• Molar Refractivity: 66.6971 cm^3
• Polarizability: 25.22405 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 4.014

Product Information

• Purity: 95%