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CAS No.: | 230615-59-5 |
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Name: | 2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C13H10F3N3O5 |
Molecular Weight: | 345.235 |
Synonyms: | 1,5-Methano-1H-3-benzazepine,2,3,4,5-tetrahydro-7,8-dinitro-3-(trifluoroacetyl)- (9CI); |
Density: | 1.605 g/cm3 |
Boiling Point: | 520.407 °C at 760 mmHg |
Flash Point: | 268.533 °C |
PSA: | 111.95000 |
LogP: | 3.46270 |
1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
Conditions | Yield |
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With trifluorormethanesulfonic acid; nitric acid In dichloromethane at 0 - 30℃; Product distribution / selectivity; | 68.9% |
With trifluorormethanesulfonic acid; nitric acid In dichloromethane at 0 - 15℃; Product distribution / selectivity; | |
With sulfuric acid; nitric acid In dichloromethane at 0 - 30℃; for 7h; |
1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone
B
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
Conditions | Yield |
---|---|
With trifluorormethanesulfonic acid; nitric acid In dichloromethane at -78 - 20℃; | |
With trifluorormethanesulfonic acid; nitric acid In dichloromethane at 0 - 15℃; Product distribution / selectivity; |
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
Conditions | Yield |
---|---|
With sodium carbonate In methanol | 95% |
With sodium hydroxide; water In acetonitrile at 20 - 70℃; | 84.2% |
With sodium carbonate In methanol; water | |
With sodium carbonate In methanol; water | |
With sodium carbonate In methanol; water |
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
2,2,2-Trifluoro-1-(4-hydroxy-5-nitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-ethanone
Conditions | Yield |
---|---|
With potassium acetate In dimethyl sulfoxide at 100℃; | 97% |
In dimethyl sulfoxide | 70% |
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
Conditions | Yield |
---|---|
With hydrogen; palladium dihydroxide | |
With hydrogen; palladium(II) hydroxide In methanol under 3677.86 - 4413.43 Torr; Product distribution / selectivity; | |
With ammonium formate; palladium(II) hydroxide In methanol for 0.5h; Inert atmosphere of nitrogen; Reflux; |
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
Glyoxal
Conditions | Yield |
---|---|
Stage #1: 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone With hydrogen; 5%-palladium/activated carbon In water; isopropyl alcohol under 2585.81 Torr; for 18h; Stage #2: Glyoxal With dipotassium hydrogenphosphate In water; isopropyl alcohol at 0 - 20℃; Product distribution / selectivity; |
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
4,5-Diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylic acid tert-butyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: sodium carbonate / methanol; water 2: 1,4-dioxane; water 3: methanol View Scheme |
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylic acid tert-butyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: sodium carbonate / methanol; water 2: 1,4-dioxane; water View Scheme |
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
2-FLUORO-N-(4-HYDROXY-10-AZA-TRICYCLO[6.3.1.02,7]-DODECA-2(7),3,5-TRIEN-5-YL)-BENZAMIDE HYDROCHLORIDE
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: dimethyl sulfoxide 2: methanol 3: pyridine; pyridinium p-toluenesulfonate / methanol; water View Scheme |
1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone
2,2,2-Trifluoro-1-(4-hydroxy-5-amino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-ethanone
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: dimethyl sulfoxide 2: methanol View Scheme |
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The 2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine, with the cas register number 230615-59-5, has its systematic name of 1-(7,8-dinitro-1,2,4,5-tetrahydro-3H-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethanonato. And it has other names as 7,8-dinitro-3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1h-1,5-methano-3-benzazepine; 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoro-ethanone; ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-; 2,3,4,5-tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine.
The characteristics of this chemical could be summarized as: (1)ACD/LogP: 2.73; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 136; (5)ACD/BCF (pH 7.4): 136; (6)ACD/KOC (pH 5.5): 1172; (7)ACD/KOC (pH 7.4): 1172; (8)#H bond acceptors: 8; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 111.95; (11)Index of Refraction: 1.584; (12)Molar Refractivity: 72.023 cm3; (13)Molar Volume: 215.147 cm3; (14)Polarizability: 28.552 ×10-24 cm3; (15)Surface Tension: 56.014 dyne/cm; (16)Density: 1.605 g/cm3; (17)Flash Point: 268.533 °C; (18)Enthalpy of Vaporization: 79.338 kJ/mol; (19)Boiling Point: 520.407 °C at 760 mmHg.
As to its product categories, they are many, such as API intermediates and Varenicline Intermediate.
In addition, you could refer to the following information to obtain the molecular structure:
(1)SMILES:FC(F)(F)C(=O)N1CC3CC(C1)c2cc([N+]([O-])=O)c(cc23)[N+]([O-])=O
(2)InChI:InChI=1/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2