2,6-dichloro-5-fluoropyridine-3-carboxamide

• ChemBase ID: 99353
• Molecular Formular: C6H3Cl2FN2O
• Molecular Mass: 209.0052232
• Monoisotopic Mass: 207.96064631
• SMILES: n1c(c(cc(c1Cl)F)C(=O)N)Cl
• Canonical SMILES: NC(=O)c1cc(F)c(nc1Cl)Cl
• InChI: InChI=1S/C6H3Cl2FN2O/c7-4-2(6(10)12)1-3(9)5(8)11-4/h1H,(H2,10,12)
• InChIKey: ZVYNUGSPFZCYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-fluoropyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-5-fluoropyridine-3-carboxamide
• Synonyms: 2,6-Dichloro-5-fluoropyridine-3-carboxamide; 3-Carbamoyl-2,6-dichloro-5-fluoropyridine; 2,6-Dichloro-5-fluoronicotinamide 97%; 2,6-Dichloro-5-fluoronicotinamide

Database IDs

• CAS Number: 113237-20-0
• MDL Number: MFCD01571365
• PubChem SID: 162085623
• PubChem CID: 2774022

CALCULATED PROPERTIES

• Acid pKa: 11.676412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3973595
• LogD (pH = 7.4): 1.3973799
• Log P: 1.3973594
• Molar Refractivity: 44.9281 cm^3
• Polarizability: 16.191248 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%