2,5-dichloropyridine-4-carboxamide

• ChemBase ID: 51019
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(C(=O)N)c(cnc(c1)Cl)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-4-2-10-5(8)1-3(4)6(9)11/h1-2H,(H2,9,11)
• InChIKey: NSBRJOGTPZIJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyridine-4-carboxamide
• IUPAC Traditional name: 2,5-dichloropyridine-4-carboxamide
• Synonyms: 2,5-Dichloropyridine-4-carboxamide; 4-Carbamoyl-3,6-dichloropyridine; 2,5-Dichloroisonicotinamide

Database IDs

• CAS Number: 1221791-56-5
• MDL Number: MFCD14584837
• PubChem SID: 162055782
• PubChem CID: 50853157

CALCULATED PROPERTIES

• Acid pKa: 12.1308975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0344803
• LogD (pH = 7.4): 1.0344874
• Log P: 1.0344802
• Molar Refractivity: 43.6504 cm^3
• Polarizability: 16.262419 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 178 °C; 175-178°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%