Ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carboxylate , CAS No.866149-79-3

CAS: 866149-79-3 Cat. No.: E1028797 Peso molecular: 259.19 PubChem CID: 3362760

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(N=C2N1C=CC=N2)C(F)(F)F
• IUPAC Name: ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carboxylate
• InChIKey: ZBJBMDGMSVPMCB-UHFFFAOYSA-N
• INCHI: 1S/C10H8F3N3O2/c1-2-18-8(17)6-7(10(11,12)13)15-9-14-4-3-5-16(6)9/h3-5H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(N=C2N1C=CC=N2)C(F)(F)F
• PubChem CID: 3362760
• Peso molecular: 259.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazo[1,2-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazo[1,2-a]pyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,2-a]pyrimidines
• Alternative Parents: Carbonylimidazoles Pyrimidines and pyrimidine derivatives N-substituted imidazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyrimidine - Imidazole-4-carbonyl group - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Organic oxide - Organopnictogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazo[1,2-a]pyrimidines. These are aromatic heteropolycyclic compounds containing an imidazole ring fused to and sharing one nitrogen with a pyrimidine ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 259.180 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 259.057 Da
• Monoisotopic Mass: 259.057 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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