6-(4-bromophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811639
• Molecular Formular: C12H8BrNO2
• Molecular Mass: 278.10142
• Monoisotopic Mass: 276.9738405
• SMILES: n1cc(ccc1c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H8BrNO2/c13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: MRVZPBNFOXXNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-bromophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(4-BROMOPHENYL)PYRIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9185724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.455116
• LogD (pH = 7.4): -0.07222575
• Log P: 2.8871195
• Molar Refractivity: 63.5443 cm^3
• Polarizability: 25.434948 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%