4-iodopyridine-3-carboxylic acid

• ChemBase ID: 813433
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: OC(=O)c1c(ccnc1)I
• Canonical SMILES: OC(=O)c1cnccc1I
• InChI: InChI=1S/C6H4INO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)
• InChIKey: XAPIMMBHYWWKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 4-iodopyridine-3-carboxylic acid
• Synonyms: 4-IODONICOTINIC ACID

Database IDs

• CAS Number: 15366-63-9

CALCULATED PROPERTIES

• Acid pKa: 3.715625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5210608
• LogD (pH = 7.4): -1.9885706
• Log P: 1.1454514
• Molar Refractivity: 44.5198 cm^3
• Polarizability: 17.207651 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%