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

• ChemBase ID: 51754
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: c1(nc2n(c1)cc([N+](=O)[O-])cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O4/c1-2-17-10(14)8-6-12-5-7(13(15)16)3-4-9(12)11-8/h3-6H,2H2,1H3
• InChIKey: XOXFLWMGZPJKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38923-08-9
• MDL Number: MFCD05864803
• PubChem SID: 162056517
• PubChem CID: 12558381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2441676
• LogD (pH = 7.4): 1.2456499
• Log P: 1.2456689
• Molar Refractivity: 58.6588 cm^3
• Polarizability: 21.562044 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%