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

• ChemBase ID: 14160
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1(c(ccc(c1)N)C)NC(=O)c1ccncc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C13H13N3O/c1-9-2-3-11(14)8-12(9)16-13(17)10-4-6-15-7-5-10/h2-8H,14H2,1H3,(H,16,17)
• InChIKey: OXDXXBXREHAVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)pyridine-4-carboxamide
• Synonyms: N-(5-amino-2-methylphenyl)pyridine-4-carboxamide; N-(5-Amino-2-methyl-phenyl)-isonicotinamide

Database IDs

• MDL Number: MFCD02585699
• PubChem SID: 160977467
• PubChem CID: 1133072

CALCULATED PROPERTIES

• Acid pKa: 12.709062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5110976
• LogD (pH = 7.4): 1.5316826
• Log P: 1.5319536
• Molar Refractivity: 69.1762 cm^3
• Polarizability: 24.942053 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.519

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%