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Cas Database |
| Name |
5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro- |
EINECS | 214-594-6 |
| CAS No. | 1159-03-1 | Density | 1.079 g/cm3 |
| PSA | 23.47000 | LogP | 3.36290 |
| Solubility | N/A | Melting Point |
119-120℃ |
| Formula | C20H25NO | Boiling Point | 413 °C at 760 mmHg |
| Molecular Weight | 295.425 | Flash Point | 186.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
10,11-Dihydro-5-(3-dimethylaminopropyl)-5H-dibenzo(a,d)cyclohepten-5-ol;5-(3-Dimethylamino-propyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ol; |
Article Data | 18 |
5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro- Synthetic route
- 19070-16-7
3-(N,N-dimethylamino)propylmagnesium chloride
- 1210-35-1
10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one
- 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
| Conditions | Yield |
|---|---|
| With methanol In tetrahydrofuran; toluene at 20℃; Temperature; Solvent; Grignard Reaction; Flow reactor; | 80% |
- 1210-35-1
10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one
- 109-54-6
3-(Dimethylamino)propyl chloride
- 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
| Conditions | Yield |
|---|---|
| Stage #1: 3-(Dimethylamino)propyl chloride With iodine; magnesium In tetrahydrofuran Heating; Stage #2: 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one In tetrahydrofuran at 0 - 20℃; Grignard reaction; Further stages.; | 68% |
| (i) Mg, (ii) /BRN= 1454355/, THF; Multistep reaction; |
- 3433-80-5
1-Bromo-2-bromomethyl-benzene
- 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: n-butyllithium; carbon dioxide / tetrahydrofuran; hexane / -50 - 20 °C / 3878.71 Torr / Flow reactor 2: methanol / tetrahydrofuran; toluene / 20 °C / Flow reactor View Scheme |
| Conditions | Yield |
|---|---|
| With water Quantum yield; UV-irradiation; |
| Conditions | Yield |
|---|---|
| In ethanol at 200℃; under 82508.3 Torr; for 0.01h; Solvent; Temperature; Flow reactor; | 78% |
- 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
- 549-18-8
amitriptyline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol Heating; | 63% |
| Multi-step reaction with 2 steps 1: ethanol / 0.01 h / 200 °C / 82508.3 Torr / Flow reactor 2: hydrogenchloride / isopropyl alcohol / 20 °C / Flow reactor View Scheme |
- 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
- 541-41-3
chloroformic acid ethyl ester
- 16234-89-2
5-<3-(N-Carbethoxy-N-methyl-amino>-propyl>-10,11-dihydro-dibenzocyclohepten-5-ol
| Conditions | Yield |
|---|---|
| In benzene Heating; |
- 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
- 72-69-5
3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: benzene / Heating 2: aq. HBr / acetic acid / Heating View Scheme |
- 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
| Conditions | Yield |
|---|---|
| With ammonia In water |
5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro- Specification
The 5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro-, with the CAS registry number 1159-03-1, is also known as 5-(3-Dimethylamino-propyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ol. Its EINECS number is 214-594-6. This chemical's molecular formula is C20H25NO and molecular weight is 295.42. What's more, its systematic name is 5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ol.
Physical properties of 5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro- are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): 0.77; (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): 7.38; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 91.46 cm3; (15)Molar Volume: 273.5 cm3; (16)Polarizability: 36.25×10-24 cm3; (17)Surface Tension: 44.6 dyne/cm; (18)Density: 1.079 g/cm3; (19)Flash Point: 186.4 °C; (20)Enthalpy of Vaporization: 70.19 kJ/mol; (21)Boiling Point: 413 °C at 760 mmHg; (22)Vapour Pressure: 1.46×10-7 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC3(c1ccccc1CCc2c3cccc2)CCCN(C)C
(2)InChI: InChI=1/C20H25NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3
(3)InChIKey: ONSQUXZPOPTSQF-UHFFFAOYAY
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