2-chloropyridine-4-carboxamide

• ChemBase ID: 12253
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: C(=O)(c1ccnc(c1)Cl)N
• Canonical SMILES: Clc1nccc(c1)C(=O)N
• InChI: InChI=1S/C6H5ClN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
• InChIKey: DEMJOLRJLACBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-4-carboxamide
• IUPAC Traditional name: 2-chloropyridine-4-carboxamide
• Synonyms: 2-Chloroisonicotinamide; 2-Chloroisonicotinamide; 2-Chloropyridine-4-carboxamide; 2-chloropyridine-4-carboxamide; 2-氯吡啶-4-甲酰胺

Database IDs

• CAS Number: 100859-84-5
• MDL Number: MFCD00221401
• PubChem SID: 160975560
• PubChem CID: 2800022

CALCULATED PROPERTIES

• Acid pKa: 13.349434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43043473
• LogD (pH = 7.4): 0.43043596
• Log P: 0.43043554
• Molar Refractivity: 38.8456 cm^3
• Polarizability: 14.272375 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C; 201-203°C; 202-205°C
• Hydrophobicity(logP): 0.523

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 98+%