N-benzyl-2,6-dichloropyridine-4-carboxamide

• ChemBase ID: 68397
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: C(=O)(c1cc(nc(c1)Cl)Cl)NCc1ccccc1
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C13H10Cl2N2O/c14-11-6-10(7-12(15)17-11)13(18)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,18)
• InChIKey: FMICAMHYUFNJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,6-dichloropyridine-4-carboxamide
• IUPAC Traditional name: N-benzyl-2,6-dichloropyridine-4-carboxamide
• Synonyms: N4-Benzyl-2,6-dichloroisonicotinamide

Database IDs

• CAS Number: 182224-71-1
• MDL Number: MFCD00125184
• PubChem SID: 162034128
• PubChem CID: 2782044

CALCULATED PROPERTIES

• Acid pKa: 12.5511265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2028065
• LogD (pH = 7.4): 3.2028039
• Log P: 3.2028065
• Molar Refractivity: 74.221 cm^3
• Polarizability: 27.598871 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%