4-amino-3,5,6-trichloropyridine-2-carboxamide

• ChemBase ID: 82035
• Molecular Formular: C6H4Cl3N3O
• Molecular Mass: 240.47446
• Monoisotopic Mass: 238.9419948
• SMILES: n1c(c(c(c(c1C(=O)N)Cl)N)Cl)Cl
• Canonical SMILES: NC(=O)c1nc(Cl)c(c(c1Cl)N)Cl
• InChI: InChI=1S/C6H4Cl3N3O/c7-1-3(10)2(8)5(9)12-4(1)6(11)13/h(H2,10,12)(H2,11,13)
• InChIKey: GLDXINQVIRUDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5,6-trichloropyridine-2-carboxamide
• IUPAC Traditional name: 4-amino-3,5,6-trichloropyridine-2-carboxamide
• Synonyms: 4-amino-3,5,6-trichloropyridine-2-carboxamide

Database IDs

• MDL Number: MFCD00184240
• PubChem SID: 162069154
• PubChem CID: 1383440

CALCULATED PROPERTIES

• Acid pKa: 12.664596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1954492
• LogD (pH = 7.4): 1.1954514
• Log P: 1.1954492
• Molar Refractivity: 52.7836 cm^3
• Polarizability: 19.474321 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true