N-(3-bromophenyl)pyridine-3-carboxamide

• ChemBase ID: 245475
• Molecular Formular: C12H9BrN2O
• Molecular Mass: 277.11666
• Monoisotopic Mass: 275.98982492
• SMILES: C(=O)(c1cnccc1)Nc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C12H9BrN2O/c13-10-4-1-5-11(7-10)15-12(16)9-3-2-6-14-8-9/h1-8H,(H,15,16)
• InChIKey: QZILYJCDSGEIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-bromophenyl)pyridine-3-carboxamide
• Synonyms: N-(3-bromophenyl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD01213560
• PubChem SID: 164301385
• PubChem CID: 279874

CALCULATED PROPERTIES

• Acid pKa: 11.040057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6122663
• LogD (pH = 7.4): 2.6160665
• Log P: 2.616211
• Molar Refractivity: 67.0574 cm^3
• Polarizability: 24.811451 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%