5-iodopyridine-3-carboxylic acid

• ChemBase ID: 243482
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: c1(C(=O)O)cc(I)cnc1
• Canonical SMILES: OC(=O)c1cc(I)cnc1
• InChI: InChI=1S/C6H4INO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
• InChIKey: UPFHREFMESXXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-iodopyridine-3-carboxylic acid
• Synonyms: 5-iodopyridine-3-carboxylic acid; 5-Iodonicotinic acid

Database IDs

• CAS Number: 15366-65-1
• MDL Number: MFCD07437961
• PubChem SID: 164299392
• PubChem CID: 151950

CALCULATED PROPERTIES

• Acid pKa: 3.725572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45146862
• LogD (pH = 7.4): -1.9610521
• Log P: 1.3421007
• Molar Refractivity: 44.5198 cm^3
• Polarizability: 17.209864 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%; 95+%; 98%