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Home> Encyclopedia > Hot Product Listed 2   > 2,5-Ethano-2H-azocino[4,3-b]indole,4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (4E,5R)-
794451-98-2 structure

2,5-Ethano-2H-azocino[4,3-b]indole,4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (4E,5R)-

Iupac Name:1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
CAS No.:794451-98-2
Molecular Weight:205.184
Molecular Formula:C13H23NO2 (isomer)
Names and Identifiers
Synonyms

(+)-Apparicine 2,5-Ethano-2H-azocino[4,3-b]indole,4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, [R-(E)]- Apparicine Apparicine, (+)- Gomezin Gomezine NSC85631 Pericallin Pericalline Tabernoschizin Tabernoschizine(7CI)

Inchi
InChI=1S/C8H10F3N3/c1-14-6-4-12-3-2-5(6)7(13-14)8(9,10)11/h12H,2-4H2,1H3
InChkey
MOQGQGWZDSFFJM-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(CCNC2)C(=N1)C(F)(F)F
Properties
Density
1.24
Boiling Point
465.4°Cat760mmHg
Flash Point
76.2°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:205.184g/mol
  • Molecular Formula:C13H23NO2
  • Compound Is Canonicalized:True
  • Exact Mass:205.083
  • Monoisotopic Mass:205.083
  • Complexity:218
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:29.8A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzAYAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHQAYAAAADAjBHhQCgJLIAACi AwRgRACQBAAhgAAQWKA4RBgAYAJAwNEUhAhgGADISAIQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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