methyl 2-{6-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl}acetate

• ChemBase ID: 44011
• Molecular Formular: C10H8ClIN2O2
• Molecular Mass: 350.54019
• Monoisotopic Mass: 349.93190319
• SMILES: n12c(nc(c1)CC(=O)OC)c(cc(c2)Cl)I
• Canonical SMILES: COC(=O)Cc1cn2c(n1)c(I)cc(c2)Cl
• InChI: InChI=1S/C10H8ClIN2O2/c1-16-9(15)3-7-5-14-4-6(11)2-8(12)10(14)13-7/h2,4-5H,3H2,1H3
• InChIKey: VDXULIXTCZBOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{6-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{6-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl}acetate
• Synonyms: Methyl 2-(6-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)acetate

Database IDs

• MDL Number: MFCD11840999
• PubChem SID: 162048774
• PubChem CID: 36995467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2744927
• LogD (pH = 7.4): 2.4590414
• Log P: 2.4620314
• Molar Refractivity: 69.8084 cm^3
• Polarizability: 26.85766 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120 °C; 119-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%