3-methyl-2-(pyridine-4-amido)benzoic acid

• ChemBase ID: 263747
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1(c(NC(=O)c2ccncc2)c(ccc1)C)C(=O)O
• Canonical SMILES: O=C(c1ccncc1)Nc1c(C)cccc1C(=O)O
• InChI: InChI=1S/C14H12N2O3/c1-9-3-2-4-11(14(18)19)12(9)16-13(17)10-5-7-15-8-6-10/h2-8H,1H3,(H,16,17)(H,18,19)
• InChIKey: ORVJLHWQKFLCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pyridine-4-amido)benzoic acid
• IUPAC Traditional name: 3-methyl-2-(pyridine-4-amido)benzoic acid
• Synonyms: 3-methyl-2-(pyridine-4-amido)benzoic acid

Database IDs

• MDL Number: MFCD09048646
• PubChem SID: 164319657
• PubChem CID: 16776198

CALCULATED PROPERTIES

• Acid pKa: 3.5788996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.732213
• LogD (pH = 7.4): -0.68885136
• Log P: 2.4959073
• Molar Refractivity: 71.732 cm^3
• Polarizability: 26.148636 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%