2,5-dichloropyridine-3-carboxamide

• ChemBase ID: 51168
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(c(ncc(c1)Cl)Cl)C(=O)N
• Canonical SMILES: Clc1cnc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-3-1-4(6(9)11)5(8)10-2-3/h1-2H,(H2,9,11)
• InChIKey: ZFKLQPMSJKTZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75291-86-0
• MDL Number: MFCD00204159
• PubChem SID: 162055931
• PubChem CID: 2799992

CALCULATED PROPERTIES

• Acid pKa: 11.840895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0344803
• LogD (pH = 7.4): 1.0344943
• Log P: 1.0344802
• Molar Refractivity: 43.6504 cm^3
• Polarizability: 16.262941 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: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%