5-chloro-4,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 113973
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(c(c(c(nc1)C)Cl)C)C(=O)N
• Canonical SMILES: NC(=O)c1cnc(c(c1C)Cl)C
• InChI: InChI=1S/C8H9ClN2O/c1-4-6(8(10)12)3-11-5(2)7(4)9/h3H,1-2H3,(H2,10,12)
• InChIKey: AUNWPLQTWPWZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-4,6-dimethylpyridine-3-carboxamide
• Synonyms: 5-Chloro-4,6-dimethylnicotinamide

Database IDs

• MDL Number: MFCD07439970
• PubChem SID: 162100581
• PubChem CID: 7060670

CALCULATED PROPERTIES

• Acid pKa: 13.705218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84491044
• LogD (pH = 7.4): 0.85492086
• Log P: 0.8550499
• Molar Refractivity: 47.417 cm^3
• Polarizability: 17.72853 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.759

Product Information

• Purity: 95+%