5-(4-methylphenyl)pyridine-2-carboxamide

• ChemBase ID: 66476
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: c1(ccc(cn1)c1ccc(cc1)C)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)c1ccc(nc1)C(=O)N
• InChI: InChI=1S/C13H12N2O/c1-9-2-4-10(5-3-9)11-6-7-12(13(14)16)15-8-11/h2-8H,1H3,(H2,14,16)
• InChIKey: GVDPCCKPSYFZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)pyridine-2-carboxamide
• IUPAC Traditional name: 5-(4-methylphenyl)pyridine-2-carboxamide
• Synonyms: 5-p-Tolylpyridin-2-ylamine

Database IDs

• CAS Number: 503536-74-1
• PubChem SID: 162032214
• PubChem CID: 56763837

CALCULATED PROPERTIES

• Acid pKa: 14.138526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1527033
• LogD (pH = 7.4): 2.1527107
• Log P: 2.1527107
• Molar Refractivity: 62.7849 cm^3
• Polarizability: 25.010427 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%