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

• ChemBase ID: 811625
• Molecular Formular: C12H7Br2NO2
• Molecular Mass: 356.99748
• Monoisotopic Mass: 354.88435247
• SMILES: n1cc(cc(c1)c1cc(cc(c1)Br)Br)C(=O)O
• Canonical SMILES: Brc1cc(Br)cc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H7Br2NO2/c13-10-2-7(3-11(14)4-10)8-1-9(12(16)17)6-15-5-8/h1-6H,(H,16,17)
• InChIKey: FOCKTSYOTZHUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.97067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8259642
• LogD (pH = 7.4): 0.30603194
• Log P: 3.211113
• Molar Refractivity: 71.5391 cm^3
• Polarizability: 28.39347 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%