6-(3,5-dibromophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811527
• Molecular Formular: C12H7Br2NO2
• Molecular Mass: 356.99748
• Monoisotopic Mass: 354.88435247
• SMILES: n1c(cccc1c1cc(cc(c1)Br)Br)C(=O)O
• Canonical SMILES: Brc1cc(Br)cc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H7Br2NO2/c13-8-4-7(5-9(14)6-8)10-2-1-3-11(15-10)12(16)17/h1-6H,(H,16,17)
• InChIKey: QPKJRDYEDIHZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dibromophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3,5-dibromophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3,5-DIBROMOPHENYL)PYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 0.93964714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4685693
• LogD (pH = 7.4): 1.0509472
• Log P: 3.2301743
• Molar Refractivity: 70.7951 cm^3
• Polarizability: 28.400057 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%