6-(3-iodophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811643
• Molecular Formular: C12H8INO2
• Molecular Mass: 325.10189
• Monoisotopic Mass: 324.9599765
• SMILES: n1cc(ccc1c1cc(ccc1)I)C(=O)O
• Canonical SMILES: Ic1cccc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H8INO2/c13-10-3-1-2-8(6-10)11-5-4-9(7-14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: HPRVAVSMBJTORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-iodophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-iodophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(3-IODOPHENYL)PYRIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9054286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6147805
• LogD (pH = 7.4): 0.08759774
• Log P: 3.0636563
• Molar Refractivity: 69.284 cm^3
• Polarizability: 27.760618 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%