methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate

• ChemBase ID: 41247
• Molecular Formular: C9H7IN2O2
• Molecular Mass: 302.06855
• Monoisotopic Mass: 301.95522547
• SMILES: n12cc(ccc1ncc2I)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2n(c1)c(I)cn2
• InChI: InChI=1S/C9H7IN2O2/c1-14-9(13)6-2-3-8-11-4-7(10)12(8)5-6/h2-5H,1H3
• InChIKey: BOMNUWULLKLFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate
• Synonyms: 3-Iodo-6-(methoxycarbonyl)imidazo[1,2-a]pyridine; Methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate

Database IDs

• CAS Number: 460087-82-5
• MDL Number: MFCD07021385
• PubChem SID: 162046010
• PubChem CID: 16413170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8951205
• LogD (pH = 7.4): 1.9962527
• Log P: 1.997735
• Molar Refractivity: 59.6231 cm^3
• Polarizability: 23.100725 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 191 °C; 188-191°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%