2-iodopyridine-3-carboxylic acid

• ChemBase ID: 246051
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: c1(C(=O)O)c(nccc1)I
• Canonical SMILES: OC(=O)c1cccnc1I
• InChI: InChI=1S/C6H4INO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
• InChIKey: KEYRTRGLKSAGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-iodopyridine-3-carboxylic acid
• Synonyms: 2-iodopyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16556300
• PubChem SID: 164301961
• PubChem CID: 12535316

CALCULATED PROPERTIES

• Acid pKa: 3.6263647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49561498
• LogD (pH = 7.4): -1.9591112
• Log P: 1.3746884
• Molar Refractivity: 44.2279 cm^3
• Polarizability: 17.285803 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%