ethyl 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 43824
• Molecular Formular: C11H8F3N3O4
• Molecular Mass: 303.1941296
• Monoisotopic Mass: 303.04669041
• SMILES: c1(cn2c(cc1)nc(c2[N+](=O)[O-])C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2n(c1[N+](=O)[O-])cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O4/c1-2-21-10(18)8-9(17(19)20)16-5-6(11(12,13)14)3-4-7(16)15-8/h3-5H,2H2,1H3
• InChIKey: JMHLTIBQWGPJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: ethyl 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate; Ethyl 3-nitro-6-(trifluoromethyl)imidazo-[1,2-a]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD12498712
• PubChem SID: 162048587
• PubChem CID: 45588304

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2128074
• LogD (pH = 7.4): 2.2128084
• Log P: 2.2128084
• Molar Refractivity: 64.89 cm^3
• Polarizability: 23.024555 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C; 134-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%