2-bromo-4-phenylpyridine-3-carboxylic acid

• ChemBase ID: 53892
• Molecular Formular: C12H8BrNO2
• Molecular Mass: 278.10142
• Monoisotopic Mass: 276.9738405
• SMILES: n1ccc(c(c1Br)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1c(Br)nccc1c1ccccc1
• InChI: InChI=1S/C12H8BrNO2/c13-11-10(12(15)16)9(6-7-14-11)8-4-2-1-3-5-8/h1-7H,(H,15,16)
• InChIKey: VKPBLUQYGASBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-4-phenylpyridine-3-carboxylic acid
• Synonyms: 2-Bromo-4-phenyl-nicotinic acid

Database IDs

• MDL Number: MFCD18384842
• PubChem SID: 162058655
• PubChem CID: 56604555

CALCULATED PROPERTIES

• Acid pKa: 3.576159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1152855
• LogD (pH = 7.4): -0.31690747
• Log P: 3.0346563
• Molar Refractivity: 64.7585 cm^3
• Polarizability: 25.494781 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%