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Name 5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro-
EINECS214-594-6
CAS No. 1159-03-1
Density1.079 g/cm³
PSA23.47000
LogP3.36290
SolubilityN/A
Melting Point119-120℃
FormulaC₂₀H₂₅NO
Boiling Point413 °C at 760 mmHg
Molecular Weight295.425
Flash Point186.4 °C
Transport InformationN/A
AppearanceN/A
Safety
Risk CodesN/A
Molecular Structure
Hazard SymbolsN/A
SynonymsN/A
Article Data18

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

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

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

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

: 50-48-6
Amitriptyline

: 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol

Conditions

Conditions	Yield
With water Quantum yield; UV-irradiation;

: 1159-03-1
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol

: 50-48-6
Amitriptyline

Conditions

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

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

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

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

: 4,5,10,11-tetrahydro-N,N-dimethyl-1H-dibenzo[a,d]cycloheptene-5-propanamine

Conditions

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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Product Name

5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro-

5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro- Synthetic route

5H-Dibenzo[a,d]cyclohepten-5-ol,5-[3-(dimethylamino)propyl]-10,11-dihydro- Specification

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