2-chloro-N-(6-methoxypyridin-3-yl)pyridine-4-carboxamide

• ChemBase ID: 86888
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: N(c1ccc(nc1)OC)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C12H10ClN3O2/c1-18-11-3-2-9(7-15-11)16-12(17)8-4-5-14-10(13)6-8/h2-7H,1H3,(H,16,17)
• InChIKey: XWARRZQXTKGSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-methoxypyridin-3-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(6-methoxypyridin-3-yl)pyridine-4-carboxamide
• Synonyms: 2-chloro-N-(6-methoxypyridin-3-yl)isonicotinamide

Database IDs

• MDL Number: MFCD02090559
• PubChem SID: 162074004
• PubChem CID: 2800691

CALCULATED PROPERTIES

• Acid pKa: 10.676721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8906416
• LogD (pH = 7.4): 1.8905711
• Log P: 1.8907939
• Molar Refractivity: 69.9205 cm^3
• Polarizability: 25.647095 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true