6-(4-iodophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811506
• Molecular Formular: C12H8INO2
• Molecular Mass: 325.10189
• Monoisotopic Mass: 324.9599765
• SMILES: n1c(cccc1c1ccc(cc1)I)C(=O)O
• Canonical SMILES: Ic1ccc(cc1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8INO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14-10)12(15)16/h1-7H,(H,15,16)
• InChIKey: LKDAVRGCVPIHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-iodophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(4-iodophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(4-IODOPHENYL)PYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 0.9464882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8528663
• LogD (pH = 7.4): 0.4462276
• Log P: 2.537435
• Molar Refractivity: 68.912 cm^3
• Polarizability: 27.764984 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%