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

• ChemBase ID: 258347
• Molecular Formular: C12H8BrClN2O
• Molecular Mass: 311.56172
• Monoisotopic Mass: 309.95085257
• SMILES: C(=O)(c1c(nccc1)Cl)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H8BrClN2O/c13-8-3-5-9(6-4-8)16-12(17)10-2-1-7-15-11(10)14/h1-7H,(H,16,17)
• InChIKey: UVGYVEYHRUFVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03376335
• PubChem SID: 164314257
• PubChem CID: 4604195

CALCULATED PROPERTIES

• Acid pKa: 10.895697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.44043
• LogD (pH = 7.4): 3.440301
• Log P: 3.4404328
• Molar Refractivity: 72.9235 cm^3
• Polarizability: 26.84017 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%