Product Name

  • Name

    5-(3-DIMETHYLAMINOPROPYL)-10,11-DIHYDRO-5H-DIBENZO[A,D]CYCLOHEPTEN-5-OL

  • EINECS 214-594-6
  • CAS No. 1159-03-1
  • Article Data18
  • CAS DataBase
  • Density 1.079 g/cm3
  • Solubility
  • Melting Point 119-120℃
  • Formula C20H25NO
  • Boiling Point 413 °C at 760 mmHg
  • Molecular Weight 295.425
  • Flash Point 186.4 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 1159-03-1 (5-(3-DIMETHYLAMINOPROPYL)-10,11-DIHYDRO-5H-DIBENZO[A,D]CYCLOHEPTEN-5-OL)
  • Hazard Symbols
  • 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;
  • PSA 23.47000
  • LogP 3.36290

Synthetic route

3-(N,N-dimethylamino)propylmagnesium chloride
19070-16-7

3-(N,N-dimethylamino)propylmagnesium chloride

10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one
1210-35-1

10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one

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

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

Conditions
ConditionsYield
With methanol In tetrahydrofuran; toluene at 20℃; Temperature; Solvent; Grignard Reaction; Flow reactor;80%
10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one
1210-35-1

10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one

3-(Dimethylamino)propyl chloride
109-54-6

3-(Dimethylamino)propyl chloride

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

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

Conditions
ConditionsYield
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;
1-Bromo-2-bromomethyl-benzene
3433-80-5

1-Bromo-2-bromomethyl-benzene

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

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

Conditions
ConditionsYield
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
Amitriptyline
50-48-6

Amitriptyline

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

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

Conditions
ConditionsYield
With water Quantum yield; UV-irradiation;
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
1159-03-1

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

Amitriptyline
50-48-6

Amitriptyline

Conditions
ConditionsYield
In ethanol at 200℃; under 82508.3 Torr; for 0.01h; Solvent; Temperature; Flow reactor;78%
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
1159-03-1

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

amitriptyline hydrochloride
549-18-8

amitriptyline hydrochloride

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

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

chloroformic acid ethyl ester
541-41-3

chloroformic acid ethyl ester

5-<3-(N-Carbethoxy-N-methyl-amino>-propyl>-10,11-dihydro-dibenzocyclohepten-5-ol
16234-89-2

5-<3-(N-Carbethoxy-N-methyl-amino>-propyl>-10,11-dihydro-dibenzocyclohepten-5-ol

Conditions
ConditionsYield
In benzene Heating;
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
1159-03-1

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

3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine
72-69-5

3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: benzene / Heating
2: aq. HBr / acetic acid / Heating
View Scheme
5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
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

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

Conditions
ConditionsYield
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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