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

• ChemBase ID: 43836
• Molecular Formular: C11H10F3N3O2
• Molecular Mass: 273.2112096
• Monoisotopic Mass: 273.07251124
• SMILES: n12c(c(nc1ccc(c2)C(F)(F)F)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1nc2n(c1N)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3O2/c1-2-19-10(18)8-9(15)17-5-6(11(12,13)14)3-4-7(17)16-8/h3-5H,2,15H2,1H3
• InChIKey: WUPTXGFCVLFIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12498719
• PubChem SID: 162048599
• PubChem CID: 45588310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8371651
• LogD (pH = 7.4): 2.0894077
• Log P: 2.0938983
• Molar Refractivity: 62.2657 cm^3
• Polarizability: 22.041328 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 220 °C; 219-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%