3-iodoimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 43441
• Molecular Formular: C8H5IN2O2
• Molecular Mass: 288.04197
• Monoisotopic Mass: 287.93957541
• SMILES: c1(c(n2c(n1)cccc2)I)C(=O)O
• Canonical SMILES: OC(=O)c1nc2n(c1I)cccc2
• InChI: InChI=1S/C8H5IN2O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,(H,12,13)
• InChIKey: CAOQGKNMVLAPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodoimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-iodoimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 3-Iodoimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD10758089
• PubChem SID: 162048204
• PubChem CID: 25919001

CALCULATED PROPERTIES

• Acid pKa: 1.8756526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46092156
• LogD (pH = 7.4): -1.6067315
• Log P: 0.8071491
• Molar Refractivity: 54.482 cm^3
• Polarizability: 21.097616 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 217-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%