2,6-dichloro-N-(N,N-dimethylcarbamimidoyl)pyridine-4-carboxamide

• ChemBase ID: 82262
• Molecular Formular: C9H10Cl2N4O
• Molecular Mass: 261.1079
• Monoisotopic Mass: 260.02316632
• SMILES: N(C(=N)N(C)C)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: CN(C(=N)NC(=O)c1cc(Cl)nc(c1)Cl)C
• InChI: InChI=1S/C9H10Cl2N4O/c1-15(2)9(12)14-8(16)5-3-6(10)13-7(11)4-5/h3-4H,1-2H3,(H2,12,14,16)
• InChIKey: ONSSIMJINPLRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(N,N-dimethylcarbamimidoyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(N,N-dimethylcarbamimidoyl)pyridine-4-carboxamide
• Synonyms: 2,6-Dichloro-N-(dimethylcarbamimidoyl)isonicotinamide; N'-[(2,6-Dichloropyridin-4-yl)carbonyl]-N,N-dimethylguanidine

Database IDs

• MDL Number: MFCD00816931
• PubChem SID: 162069381
• PubChem CID: 2778294

CALCULATED PROPERTIES

• Acid pKa: 9.98857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86725456
• LogD (pH = 7.4): 1.4992454
• Log P: 1.5191338
• Molar Refractivity: 75.6177 cm^3
• Polarizability: 23.66983 Å^3
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful