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

• ChemBase ID: 53932
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1c(nc(c(c1C)C(=O)N)Cl)C
• Canonical SMILES: Cc1cc(C)c(c(n1)Cl)C(=O)N
• InChI: InChI=1S/C8H9ClN2O/c1-4-3-5(2)11-7(9)6(4)8(10)12/h3H,1-2H3,(H2,10,12)
• InChIKey: NNBAGQPBTCYTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-4,6-dimethylpyridine-3-carboxamide
• Synonyms: 2-Chloro-4,6-dimethylnicotinamide; 2-Chloro-4,6-dimethyl-nicotinamide

Database IDs

• CAS Number: 140413-44-1
• MDL Number: MFCD00067869
• PubChem SID: 162058695
• PubChem CID: 597857

CALCULATED PROPERTIES

• Acid pKa: 12.808439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0751461
• LogD (pH = 7.4): 1.0752276
• Log P: 1.0752271
• Molar Refractivity: 48.4783 cm^3
• Polarizability: 17.790033 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Partition Coefficient: 1.204
• Hydrophobicity(logP): 0.403

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%