6-(3,5-dibromophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811666
• Molecular Formular: C12H7Br2NO2
• Molecular Mass: 356.99748
• Monoisotopic Mass: 354.88435247
• SMILES: n1cc(ccc1c1cc(cc(c1)Br)Br)C(=O)O
• Canonical SMILES: Brc1cc(Br)cc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H7Br2NO2/c13-9-3-8(4-10(14)5-9)11-2-1-7(6-15-11)12(16)17/h1-6H,(H,16,17)
• InChIKey: YBMVVGQNUAHXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dibromophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3,5-dibromophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(3,5-DIBROMOPHENYL)PYRIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8876722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.222637
• LogD (pH = 7.4): 0.6956714
• Log P: 3.6946335
• Molar Refractivity: 71.1671 cm^3
• Polarizability: 28.395128 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%