1，2，4，9-tetrahydrocarbazol-3-one - ≥98% , CAS No.51145-61-0

CAS: 51145-61-0 Cat. No.: T725140 Número EC: 610-619-3

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(CC1=O)C3=CC=CC=C3N2
• IUPAC Name: 1,2,4,9-tetrahydrocarbazol-3-one
• InChIKey: MTTUMRIEUVCVNO-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO/c14-8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h1-4,13H,5-7H2
• Isómeros SMILES: C1CC2=C(CC1=O)C3=CC=CC=C3N2
• CAS alternativo: 51145-61-0
• Términos de entrada MeSH: 4,9-dihydro-1H-carbazol-3(2H)-one
• Reaxy-Rn: 1529558
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1529558&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: 3-alkylindoles Benzenoids Pyrroles Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - 3-alkylindole - Indole - Benzenoid - Pyrrole - Heteroaromatic compound - Cyclic ketone - Ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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: 185.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 185.084 Da
• Monoisotopic Mass: 185.084 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 251.000
• 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