methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate

• ChemBase ID: 65990
• Molecular Formular: C9H7IN2O2
• Molecular Mass: 302.06855
• Monoisotopic Mass: 301.95522547
• SMILES: n12c(ncc1I)cc(cc2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn2c(c1)ncc2I
• InChI: InChI=1S/C9H7IN2O2/c1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6/h2-5H,1H3
• InChIKey: HSKJTLBZTWHLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate
• IUPAC Traditional name: methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate
• Synonyms: Methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate

Database IDs

• CAS Number: 1009378-93-1
• MDL Number: MFCD12400833
• PubChem SID: 162031729
• PubChem CID: 57497695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8574395
• LogD (pH = 7.4): 1.9955983
• Log P: 1.997735
• Molar Refractivity: 59.6231 cm^3
• Polarizability: 23.10224 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 218 - 219 °C; 218-219°C
• Hydrophobicity(logP): 2.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%