5-(4-iodophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811607
• Molecular Formular: C12H8INO2
• Molecular Mass: 325.10189
• Monoisotopic Mass: 324.9599765
• SMILES: n1cc(cc(c1)c1ccc(cc1)I)C(=O)O
• Canonical SMILES: Ic1ccc(cc1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H8INO2/c13-11-3-1-8(2-4-11)9-5-10(12(15)16)7-14-6-9/h1-7H,(H,15,16)
• InChIKey: ZERYLWJEGPACPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-iodophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-iodophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(4-IODOPHENYL)PYRIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Log P: 2.5947173
• Molar Refractivity: 69.656 cm^3
• Polarizability: 27.758236 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9785771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2181215
• LogD (pH = 7.4): -0.30212668

PROPERTIES

Product Information

• Purity: 98%