N-(5-amino-2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase ID: 45519
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1cnccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cccnc1)N
• InChI: InChI=1S/C13H13N3O2/c1-18-12-5-4-10(14)7-11(12)16-13(17)9-3-2-6-15-8-9/h2-8H,14H2,1H3,(H,16,17)
• InChIKey: NHJJINUCRZDQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)pyridine-3-carboxamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)nicotinamide

Database IDs

• MDL Number: MFCD09045111
• PubChem SID: 162050282
• PubChem CID: 16772786

CALCULATED PROPERTIES

• Acid pKa: 11.536683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81502056
• LogD (pH = 7.4): 0.86022204
• Log P: 0.860861
• Molar Refractivity: 70.5982 cm^3
• Polarizability: 25.701033 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false