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

• ChemBase ID: 41116
• Molecular Formular: C8H5IN2O2
• Molecular Mass: 288.04197
• Monoisotopic Mass: 287.93957541
• SMILES: c1(nc2n(c1)cc(cc2)I)C(=O)O
• Canonical SMILES: Ic1ccc2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C8H5IN2O2/c9-5-1-2-7-10-6(8(12)13)4-11(7)3-5/h1-4H,(H,12,13)
• InChIKey: VXUADYUOSVMTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodoimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-iodoimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 6-Iodoimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 478040-59-4
• MDL Number: MFCD02186210
• PubChem SID: 162045879
• PubChem CID: 3366004

CALCULATED PROPERTIES

• Acid pKa: 2.011251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33812618
• LogD (pH = 7.4): -1.6242703
• Log P: 0.15691335
• Molar Refractivity: 56.1831 cm^3
• Polarizability: 21.0287 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246 °C; 244-246°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%