7-chloro-8-iodoimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 61678
• Molecular Formular: C8H4ClIN2O2
• Molecular Mass: 322.48703
• Monoisotopic Mass: 321.90060306
• SMILES: c12nc(cn2ccc(c1I)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)c(I)c(cc2)Cl
• InChI: InChI=1S/C8H4ClIN2O2/c9-4-1-2-12-3-5(8(13)14)11-7(12)6(4)10/h1-3H,(H,13,14)
• InChIKey: OHVUNVWTDIQYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-iodoimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-iodoimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 7-Chloro-8-iodoimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD20232919
• PubChem SID: 162027419
• PubChem CID: 56773871

CALCULATED PROPERTIES

• Acid pKa: 1.9635625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.078559496
• LogD (pH = 7.4): -1.1023706
• Log P: 1.3424438
• Molar Refractivity: 60.9879 cm^3
• Polarizability: 23.069038 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 decomp °C; 270°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%