methyl 2-(pyridine-4-amido)benzoate

• ChemBase ID: 41434
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1(c(NC(=O)c2ccncc2)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1ccncc1
• InChI: InChI=1S/C14H12N2O3/c1-19-14(18)11-4-2-3-5-12(11)16-13(17)10-6-8-15-9-7-10/h2-9H,1H3,(H,16,17)
• InChIKey: WEKMIMCAEGYNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyridine-4-amido)benzoate
• IUPAC Traditional name: methyl 2-(pyridine-4-amido)benzoate
• Synonyms: Methyl 2-(isonicotinoylamino)benzenecarboxylate

Database IDs

• MDL Number: MFCD01033591
• PubChem SID: 162046197
• PubChem CID: 40079

CALCULATED PROPERTIES

• Acid pKa: 10.375868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5006938
• LogD (pH = 7.4): 2.5004961
• Log P: 2.500935
• Molar Refractivity: 71.4599 cm^3
• Polarizability: 26.471142 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 127 °C; 124-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%