2,5-dichloro-4,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 84243
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 219.06792
• Monoisotopic Mass: 218.00136825
• SMILES: n1c(c(c(c(c1C)Cl)C)C(=O)N)Cl
• Canonical SMILES: NC(=O)c1c(Cl)nc(c(c1C)Cl)C
• InChI: InChI=1S/C8H8Cl2N2O/c1-3-5(8(11)13)7(10)12-4(2)6(3)9/h1-2H3,(H2,11,13)
• InChIKey: IHXGELAZSSLGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2,5-dichloro-4,6-dimethylpyridine-3-carboxamide
• Synonyms: 2,5-dichloro-4,6-dimethylnicotinamide

Database IDs

• CAS Number: 175204-44-1
• MDL Number: MFCD00052635
• PubChem SID: 162071359
• PubChem CID: 334853

CALCULATED PROPERTIES

• Acid pKa: 12.536417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6792694
• LogD (pH = 7.4): 1.6792746
• Log P: 1.6792718
• Molar Refractivity: 53.2831 cm^3
• Polarizability: 19.746866 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true