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112037-78-2

112037-78-2 Structure

112037-78-2 Structure
IdentificationBack Directory
[Name]

1-TRIFLUOROMETHYL-2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE
[CAS]

112037-78-2
[Synonyms]

-carboline
3-Methyl &alpha
Norharmane (9H-Pyrido[3,4-b]indole, ß
1,2,3,4-Tetrahydro-1-(trifluoromethyl)-ß
(S)-1-Trichloromethyl-1,2,3,4-Tetrahydro-&beta
rac 1-Trichloromethyl-1,2,3,4-Tetrahydro-&beta
1,2,3,4-Tetrahydro-1-(trifluoroMethyl)--carboline
1-TRIFLUOROMETHYL-2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE
1,2,3,4-TETRAHYDRO-1-(TRIFLUOROMETHYL)-BETA-CARBOLINE
1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-beta-carboline
1-trifluoromethyl-1,2,3,4-tetrahydro-9H-pyrido<3,4-b>indole
2,3,4,9-Tetrahydro-1-(trifluoromethyl)-1H-pyrido[3,4-b]indole
1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1-(trifluoromethyl)-
[Molecular Formula]

C12H11F3N2
[MDL Number]

MFCD00052089
[MOL File]

112037-78-2.mol
[Molecular Weight]

240.22
Chemical PropertiesBack Directory
[Melting point ]

147-149°C
[Boiling point ]

350.0±37.0 °C(Predicted)
[density ]

1.351±0.06 g/cm3(Predicted)
[pka]

16.63±0.40(Predicted)
Safety DataBack Directory
[Risk Statements ]

36/37/38
[Safety Statements ]

26-36/37/39
Hazard InformationBack Directory
[Mechanism of action]

Although βCCE and other β-carbolines are not endogenous BZR ligands (vide supra) and are not currently approved for clinical use, they are used to characterize different GABAA/BZR subtypes (based on a and g subunit composition) and function (e.g., the partial agonist abecarnil) toward the discovery of anxioselective drugs. In this regard, the β-carboline ring system is planar in comparison to the boat conformation of the 1,4-benzodiazepines; thus, β-carbolines have been useful to extend structure–activity relationship information for the agonist, antagonist, and inverse agonist pharmacophores of the various GABAA/BZR subtypes.
[Clinical Use]

Several β-carbolines have approximately 10-fold higher affinity for the BZR when compared to diazepam. The ethyl ester of β-carboline-3-carboxylic acid (βCCE), identified in human urine extracts as an artifact of the extraction procedure, has very high affinity for the BZR.
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