N-(3-bromophenyl)-2-chloropyridine-4-carboxamide

• ChemBase ID: 299549
• Molecular Formular: C12H8BrClN2O
• Molecular Mass: 311.56172
• Monoisotopic Mass: 309.95085257
• SMILES: c1cc(cc(c1)Br)NC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Brc1cccc(c1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C12H8BrClN2O/c13-9-2-1-3-10(7-9)16-12(17)8-4-5-15-11(14)6-8/h1-7H,(H,16,17)
• InChIKey: BLXXLCWYPOMTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)-2-chloropyridine-4-carboxamide
• IUPAC Traditional name: N-(3-bromophenyl)-2-chloropyridine-4-carboxamide
• Synonyms: N-(3-Bromophenyl)-2-chloroisonicotinamide; N-(3-Bromophenyl)-2-chloropyridine-4-carboxamide

Database IDs

• CAS Number: 1019466-39-7
• MDL Number: MFCD11128637
• PubChem SID: 180685080
• PubChem CID: 28376023

CALCULATED PROPERTIES

• Acid pKa: 12.456925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4404325
• LogD (pH = 7.4): 3.440429
• Log P: 3.4404328
• Molar Refractivity: 72.9235 cm^3
• Polarizability: 26.826027 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%