Ethyl 6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate - ≥95% , CAS No.860457-99-4

CAS: 860457-99-4 Cat. No.: E358244 Molecular Weight: 258.2

GRADE & PURITY ≥95%

Synonyms

SY039834 | Ethyl 6-(trifluoromethyl)H-imidazo[1,2-a]pyridine-2-carboxylate | AKOS005072359 | A914982 | SCHEMBL3883777 | W13820 | Ethyl6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate | DTXSID00650746 | FT-0707949 | NPJTXOGHERSPFX-UHFFFAOYSA-N | MFC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY039834 | Ethyl 6-(trifluoromethyl)H-imidazo[1, 2-a]pyridine-2-carboxylate | AKOS005072359 | A914982 | SCHEMBL3883777 | W13820 | Ethyl6-(trifluoromethyl)imidazo[1, 2-a]pyridine-2-carboxylate | DTXSID00650746 | FT-0707949 | NPJTXOGHERSPFX-UHFFFAOYSA-N | MFC

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200827
• Canonical Smiles: CCOC(=O)C1=CN2C=C(C=CC2=N1)C(F)(F)F
• IUPAC Name: ethyl 6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• InChIKey: NPJTXOGHERSPFX-UHFFFAOYSA-N
• INCHI: 1S/C11H9F3N2O2/c1-2-18-10(17)8-6-16-5-7(11(12,13)14)3-4-9(16)15-8/h3-6H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN2C=C(C=CC2=N1)C(F)(F)F
• Molecular Weight: 258.2
• Reaxy-Rn: 14428190
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14428190&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Imidazo[1,2-a]pyridines Carbonylimidazoles Pyridines and derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyridine - Imidazopyridine - Imidazole-4-carbonyl group - Pyridine - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 125-126°
• Molecular Weight: 258.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 258.062 Da
• Monoisotopic Mass: 258.062 Da
• Topological Polar Surface Area: 43.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1