ethyl 6-iodoimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 41115
• Molecular Formular: C10H9IN2O2
• Molecular Mass: 316.09513
• Monoisotopic Mass: 315.97087554
• SMILES: c1(nc2n(c1)cc(cc2)I)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(n1)ccc(c2)I
• InChI: InChI=1S/C10H9IN2O2/c1-2-15-10(14)8-6-13-5-7(11)3-4-9(13)12-8/h3-6H,2H2,1H3
• InChIKey: TWJHSMVAYMQRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-iodoimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-iodoimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: Ethyl 6-iodoimidazo[1,2-a]pyridine-2-carboxylate

Database IDs

• CAS Number: 214958-32-4
• MDL Number: MFCD02186151
• PubChem SID: 162045878
• PubChem CID: 3681971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2234082
• LogD (pH = 7.4): 2.2344859
• Log P: 2.2346292
• Molar Refractivity: 65.7008 cm^3
• Polarizability: 24.83949 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%