ethyl 4-oxo-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate - ≥97% , CAS No.869067-01-6

CAS: 869067-01-6 Cat. No.: E177771 Peso molecular: 207.189

GRADE & PURITY ≥97%

Synonyms

MFCD11977144 | Ethyl 4-hydroxypyrrolo[1,2-f][1,2,4] triazine-6-carboxylate, AldrichCPR | Ethyl 4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate | ETHYL 3,4-DIHYDRO-4-OXOPYRROLO[1,2-D][1,3,4]TRIAZINE-6-CARBOXYLATE | SY098568 | AKOS016011202 | E

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

MFCD11977144 | Ethyl 4-hydroxypyrrolo[1, 2-f][1, 2, 4] triazine-6-carboxylate, AldrichCPR | Ethyl 4-oxo-3, 4-dihydropyrrolo[2, 1-f][1, 2, 4]triazine-6-carboxylate | ETHYL 3, 4-DIHYDRO-4-OXOPYRROLO[1, 2-D][1, 3, 4]TRIAZINE-6-CARBOXYLATE | SY098568 | AKOS016011202 | E

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CN2C(=C1)C(=O)NC=N2
• IUPAC Name: ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• InChIKey: YAGFPWGVDOXLLW-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O3/c1-2-15-9(14)6-3-7-8(13)10-5-11-12(7)4-6/h3-5H,2H2,1H3,(H,10,11,13)
• Isómeros SMILES: CCOC(=O)C1=CN2C(=C1)C(=O)NC=N2
• Peso molecular: 207.189
• Reaxy-Rn: 10158003
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10158003&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolotriazines
      • Subclass Pyrrolo[2,1-f][1,2,4]triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolotriazines
• Subclass: Pyrrolo[2,1-f][1,2,4]triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,1-f][1,2,4]triazines
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles 1,2,4-triazines Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,1-f][1,2,4]triazine - Pyrrole-3-carboxylic acid or derivatives - 1,2,4-triazine - Triazine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolo[2,1-f][1,2,4]triazines. These are aromatic heterocyclic compounds containing a pyrrolo[2,1-f][1,2,4]triazine ring system. Pyrrolo[2,1-f][1,2,4]triazine consists of a 1,2,4-triazine ring fused to and sharing the N2-atom with a pyrrole 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: 207.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 207.064 Da
• Monoisotopic Mass: 207.064 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 316.000
• 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