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CAS No.: | 4424-20-8 |
---|---|
Name: | 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINE |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C10H13N |
Molecular Weight: | 147.22 |
Synonyms: | 2,3,4,5-Tetrahydro-1H-3-benzazepine;2,3,4,5-Tetrahydro-1H-benzo[d]azepine;5-Azabenzocycloheptene; |
EINECS: | 807-686-8 |
Density: | 0.981 g/cm3 |
Boiling Point: | 258.8 °C at 760 mmHg |
Flash Point: | 114.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22-34 |
Safety: | 23-26-36/37/39-45 |
PSA: | 12.03000 |
LogP: | 1.70360 |
1,2-phenylenebis(ethane-2,1-diyl) dimethanesulfonate
2,3,4,5-tetrahydro-1H-3-benzazepine
Conditions | Yield |
---|---|
With ammonia at 90℃; for 3h; Sealed tube; | 100% |
Stage #1: 1,2-phenylenebis(ethane-2,1-diyl) dimethanesulfonate With ammonia In water; acetonitrile at 100℃; under 2068.65 Torr; for 1h; Stage #2: With hydrogenchloride; water In acetonitrile pH=4; Stage #3: With sodium hydroxide In diethyl ether; water; acetonitrile pH=14; | 81% |
With ammonia In ethanol; water at 80℃; for 0.666667h; Microwave; | 73% |
With ammonia In acetonitrile at 100℃; under 2068.65 Torr; for 1h; Autoclave; | 20% |
2,3,4,5-tetrahydro-1H-3-benzazepine
Conditions | Yield |
---|---|
With hydrogenchloride; palladium 10% on activated carbon In ethanol; water at 20℃; for 48h; | 95% |
3-formyl-2,3,4,5-tetrahydro-1H-3-benzazepine
2,3,4,5-tetrahydro-1H-3-benzazepine
Conditions | Yield |
---|---|
With sodium hydroxide In ethanol for 1h; Hydrolysis; Heating; | 77% |
Conditions | Yield |
---|---|
With ammonia; hydrogen; nickel In ethanol at 50℃; under 51714.8 Torr; for 24h; | 60% |
With ammonia; hydrogen; Raney Nickel In methanol at 70℃; under 36201.3 Torr; for 48h; | 47% |
In ethanol; dichloromethane | 35% |
1,2-phenylenediacetonitrile
A
2,3,4,5-tetrahydro-1H-3-benzazepine
B
2,2'-o-phenylene-bis-ethylamine
Conditions | Yield |
---|---|
With ethanol; ammonia; nickel under 51485.6 Torr; Hydrogenation; |
2,3,4,5-tetrahydro-1H-3-benzazepine
Conditions | Yield |
---|---|
With ethanol; sodium |
ethanol
ammonia
1,2-phenylenediacetonitrile
A
2,3,4,5-tetrahydro-1H-3-benzazepine
B
2,2'-o-phenylene-bis-ethylamine
Conditions | Yield |
---|---|
unter Druck.Hydrogenation; |
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1: 63 percent / Na2CO3; NaI; tetrabutylammonium bromide / dioxane / Heating 2: 99 percent / acetic anhydride / 1 h / 60 °C 3: 92 percent / aq. NaIO4 / methanol / 1.5 h / 20 °C 4: 47 percent / TFAA; BF3*Et2O / benzene / 2 h / 20 °C 5: 77 percent / NiCl2*6H2O; NaBH4 / methanol; tetrahydrofuran / 0.33 h / 20 °C 6: 77 percent / aq. NaOH / ethanol / 1 h / Heating View Scheme |
N-(2-phenylethyl)-2-phenylsulfanylethylamine
2,3,4,5-tetrahydro-1H-3-benzazepine
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: 99 percent / acetic anhydride / 1 h / 60 °C 2: 92 percent / aq. NaIO4 / methanol / 1.5 h / 20 °C 3: 47 percent / TFAA; BF3*Et2O / benzene / 2 h / 20 °C 4: 77 percent / NiCl2*6H2O; NaBH4 / methanol; tetrahydrofuran / 0.33 h / 20 °C 5: 77 percent / aq. NaOH / ethanol / 1 h / Heating View Scheme |
N-(2-phenylethyl)-N-(2-phenylsulfanylethyl)formamide
2,3,4,5-tetrahydro-1H-3-benzazepine
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: 92 percent / aq. NaIO4 / methanol / 1.5 h / 20 °C 2: 47 percent / TFAA; BF3*Et2O / benzene / 2 h / 20 °C 3: 77 percent / NiCl2*6H2O; NaBH4 / methanol; tetrahydrofuran / 0.33 h / 20 °C 4: 77 percent / aq. NaOH / ethanol / 1 h / Heating View Scheme |
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The 1H-3-Benzazepine, 2, 3, 4, 5-tetrahydro-, with the CAS registry number of 4424-20-8, is also known as 2, 3, 4, 5-Tetrahydro-1H-benzo[d]azepine. This chemical's molecular formula is C10H13N and molecular weight is 147.22. What's more, its IUPAC name is 2, 3, 4, 5-Tetrahydro-1H-3-benzazepine.
Physical properties about 1H-3-Benzazepine, 2, 3, 4, 5-tetrahydro- are: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): -0.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 46.38 cm3; (15)Molar Volume: 150 cm3; (16)Surface Tension: 35.5 dyne/cm; (17)Density: 0.981 g/cm3; (18)Flash Point: 114.9 °C; (19)Enthalpy of Vaporization: 49.64 kJ/mol; (20)Boiling Point: 258.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0135 mmHg at 25 °C.
Preparation: this chemical is prepared by 3, 4-Dihydro-2H-naphthalen-1-one oxime. The reaction needs reagent Diisobutyl aluminium hydride and solvent CH2Cl2. The reaction time is 1 hours with reaction temperature of 0 °C. The yield is about 92 %.
Uses: it is used to produce other chemicals. For example, it is used to produce 1-Methyl-2, 3, 4, 5-tetrahydro-1H-benzo[b]azepine. This reaction needs reagent n-Butyllithium. Meanwhile, it needs solvents Tetrahydrofuran and Hexane. Other conditions of this reaction are 1.)THF, Hexane, 0 °C; 2.)12 h, r.t..The yield is about 60 %.
You can still convert the following datas into molecular structure:
(1) SMILES: c1cc2c(cc1)CCNCC2
(2) InChI: InChI=1/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-4,11H,5-8H2
(3) InChIKey: MWVMYAWMFTVYED-UHFFFAOYAW