2,3-dichloropyridine-4-carboxamide

• ChemBase ID: 45201
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(c(c(ncc1)Cl)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccnc(c1Cl)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-4-3(6(9)11)1-2-10-5(4)8/h1-2H,(H2,9,11)
• InChIKey: CTCWMPLLIMMSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloropyridine-4-carboxamide
• IUPAC Traditional name: 2,3-dichloropyridine-4-carboxamide
• Synonyms: 2,3-Dichloroisonicotinamide

Database IDs

• MDL Number: MFCD13193095
• PubChem SID: 162049964
• PubChem CID: 45588081

CALCULATED PROPERTIES

• Acid pKa: 12.184802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0344802
• LogD (pH = 7.4): 1.0344865
• Log P: 1.0344802
• Molar Refractivity: 43.6504 cm^3
• Polarizability: 16.291723 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%