2-chloro-N,3-dimethyl-N-phenylpyridine-4-carboxamide

• ChemBase ID: 798883
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: c1(c(c(ncc1)Cl)C)C(=O)N(c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccnc(c1C)Cl)c1ccccc1
• InChI: InChI=1S/C14H13ClN2O/c1-10-12(8-9-16-13(10)15)14(18)17(2)11-6-4-3-5-7-11/h3-9H,1-2H3
• InChIKey: GYLIQEMRUQOVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,3-dimethyl-N-phenylpyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N,3-dimethyl-N-phenylpyridine-4-carboxamide
• Synonyms: 2-chloro-N,3-dimethyl-N-phenylisonicotinamide

Database IDs

• CAS Number: 133928-64-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0491674
• LogD (pH = 7.4): 3.0491674
• Log P: 3.0491674
• Molar Refractivity: 73.4578 cm^3
• Polarizability: 27.575369 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%