4-methyl-3-[2-(pyridin-4-yl)acetamido]benzoic acid

• ChemBase ID: 269421
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(NC(=O)Cc2ccncc2)cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C15H14N2O3/c1-10-2-3-12(15(19)20)9-13(10)17-14(18)8-11-4-6-16-7-5-11/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: NLQIVIKNGXDZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[2-(pyridin-4-yl)acetamido]benzoic acid
• IUPAC Traditional name: 4-methyl-3-[2-(pyridin-4-yl)acetamido]benzoic acid
• Synonyms: 4-methyl-3-[2-(pyridin-4-yl)acetamido]benzoic acid

Database IDs

• MDL Number: MFCD09731137
• PubChem SID: 164325331
• PubChem CID: 16784402

CALCULATED PROPERTIES

• Acid pKa: 4.077963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6671008
• LogD (pH = 7.4): -0.9639389
• Log P: 0.9589395
• Molar Refractivity: 75.7834 cm^3
• Polarizability: 28.001953 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%