N-(4-bromophenyl)-2-chloropyridine-4-carboxamide

• ChemBase ID: 299400
• Molecular Formular: C12H8BrClN2O
• Molecular Mass: 311.56172
• Monoisotopic Mass: 309.95085257
• SMILES: c1cc(ccc1NC(=O)c1ccnc(c1)Cl)Br
• Canonical SMILES: Brc1ccc(cc1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C12H8BrClN2O/c13-9-1-3-10(4-2-9)16-12(17)8-5-6-15-11(14)7-8/h1-7H,(H,16,17)
• InChIKey: CDBMRRJTOZQSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-chloropyridine-4-carboxamide
• IUPAC Traditional name: N-(4-bromophenyl)-2-chloropyridine-4-carboxamide
• Synonyms: N-(4-Bromophenyl)-2-chloroisonicotinamide; N-(4-Bromophenyl)-2-chloropyridine-4-carboxamide

Database IDs

• CAS Number: 1019372-53-2
• MDL Number: MFCD11128636
• PubChem SID: 180684931
• PubChem CID: 28376022

CALCULATED PROPERTIES

• Acid pKa: 12.654645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4404325
• LogD (pH = 7.4): 3.4404304
• Log P: 3.4404328
• Molar Refractivity: 72.9235 cm^3
• Polarizability: 26.825777 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%