2,6-dichloro-4-methylpyridine-3-carboxamide

• ChemBase ID: 12245
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: C(=O)(c1c(cc(nc1Cl)Cl)C)N
• Canonical SMILES: Clc1cc(C)c(c(n1)Cl)C(=O)N
• InChI: InChI=1S/C7H6Cl2N2O/c1-3-2-4(8)11-6(9)5(3)7(10)12/h2H,1H3,(H2,10,12)
• InChIKey: FUHRWOFCZTZGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-4-methylpyridine-3-carboxamide
• Synonyms: 2,6-Dichloro-4-methylpyridine-3-carboxamide; 2,6-Dichloro-4-methylnicotinamide

Database IDs

• CAS Number: 38841-54-2
• MDL Number: MFCD00052636
• PubChem SID: 160975552
• PubChem CID: 334855

CALCULATED PROPERTIES

• Acid pKa: 12.478838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7680788
• LogD (pH = 7.4): 1.768082
• Log P: 1.7680788
• Molar Refractivity: 49.7529 cm^3
• Polarizability: 18.054798 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-132°C/7mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%