4-iodopyridine-2-carboxylic acid hydroiodide

• ChemBase ID: 43821
• Molecular Formular: C6H5I2NO2
• Molecular Mass: 376.91834
• Monoisotopic Mass: 376.84097441
• SMILES: c1(C(=O)O)cc(ccn1)I.I
• Canonical SMILES: OC(=O)c1cc(I)ccn1.I
• InChI: InChI=1S/C6H4INO2.HI/c7-4-1-2-8-5(3-4)6(9)10;/h1-3H,(H,9,10);1H
• InChIKey: RNQAFQCXISTQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodopyridine-2-carboxylic acid hydroiodide
• IUPAC Traditional name: 4-iodopyridine-2-carboxylic acid hydroiodide
• Synonyms: 4-Iodopyridine-2-carboxylic acid hydroiodide

Database IDs

• CAS Number: 959771-81-4
• MDL Number: MFCD06738838
• PubChem SID: 162048584
• PubChem CID: 45588303

CALCULATED PROPERTIES

• Acid pKa: 0.8689605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14802846
• LogD (pH = 7.4): -1.5943909
• Log P: 0.8539368
• Molar Refractivity: 44.1478 cm^3
• Polarizability: 17.2091 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%