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Cas Database |
| Name |
6,7-Dimethoxy-3,4-dihydroisoquinoline |
EINECS | 222-185-9 |
| CAS No. | 3382-18-1 | Density | 1.134 g/cm3 |
| PSA | 30.82000 | LogP | 1.11440 |
| Solubility | N/A | Melting Point |
39-40℃ |
| Formula | C11H13NO2 | Boiling Point | 322.861 °C at 760 mmHg |
| Molecular Weight | 191.23 | Flash Point | 121.99 °C |
| Transport Information | N/A | Appearance | yellow oily liquid |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3,4-Dihydro-6,7-dimethoxyisoquinoline;3,4-Dihydrobackebergine;Dehydroheliamine;NSC 627588; |
Article Data | 91 |
6,7-Dimethoxy-3,4-dihydroisoquinoline Synthetic route
- 14301-36-1
N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride In dichloromethane at 20℃; for 0.5h; Bischler-Napieralski Reaction; Inert atmosphere; | 100% |
| With trichlorophosphate In toluene | 89% |
| With trichlorophosphate In toluene at 85℃; for 1h; Bischler-Napieralski cyclization; | 76% |
- 20232-39-7
3,4-dihydro-6,7-dimethoxyisoquinoline hydrochloride
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| With sodium carbonate In water Inert atmosphere; | 99% |
| With potassium carbonate In diethyl ether; water | 4.12 g |
- 1745-07-9
6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| With carbon dioxide; DBN; Eosin Y In dimethyl sulfoxide at 25 - 30℃; for 48h; Irradiation; | 97% |
| With tert.-butylhydroperoxide; tris(triphenylphosphine)ruthenium(II) chloride; palladium In decane Molecular sieve; | 96% |
| With 4-tert-butyl-5-methoxy-1,2-benzoquinone; oxygen In acetonitrile at 20℃; for 48h; Schlenk technique; | 95% |
- 100-97-0
hexamethylenetetramine
- 120-20-7
2-(3,4-dimethoxyphenyl)-ethylamine
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| With acetic acid; trifluoroacetic acid for 5h; Reflux; | 95% |
| With trifluoroacetic acid In acetic acid at 90℃; for 0.5h; Pictet-Spengler Synthesis; Inert atmosphere; | 94% |
| In acetic acid; trifluoroacetic acid for 0.5h; Pictet-Spengler reaction; Heating; | 90% |
| With acetic acid; trifluoroacetic acid at 90℃; for 0.5h; Inert atmosphere; | 90% |
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water pH=10; | 92% |
- 120-20-7
2-(3,4-dimethoxyphenyl)-ethylamine
- 109-94-4
formic acid ethyl ester
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| Stage #1: 2-(3,4-dimethoxyphenyl)-ethylamine; formic acid ethyl ester for 14h; Reflux; Stage #2: With phosphorus pentachloride In dichloromethane at 20℃; for 2h; | 90% |
| Stage #1: 2-(3,4-dimethoxyphenyl)-ethylamine; formic acid ethyl ester for 12h; Reflux; Stage #2: With trichlorophosphate at 0 - 40℃; for 3.33333h; Bischler-Napieralski Reaction; | 75% |
| Conditions | Yield |
|---|---|
| Stage #1: N-methylhomoveratrylamine With formaldehyd; Eaton’s reagent at 85℃; for 2h; Inert atmosphere; Stage #2: With sodium hydroxide In Isopropyl acetate; water at 25℃; pH=8-8.5; Concentration; Temperature; | 84.23% |
- 1745-07-9
6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
A
- 15248-39-2
6,7-dimethoxyisoquinoline
B
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| With oxygen; tetraacetatodiruthenium chloride In toluene at 50℃; under 760.051 Torr; for 12h; | A 4% B 80% |
| With potassium carbonate; 1-(tert-butylperoxy)-1,2-benziodoxol-3(1H)-one In benzene for 3.5h; Ambient temperature; | A 6% B 76% |
| With sodium carbonate In ethyl acetate at 120℃; for 24h; Sealed tube; Green chemistry; Overall yield = 63 %; | A 13% B 50% |
| With [(η5-pentamethylcyclopentadienyl)IrCl(dipyrido[3,2-a:2',3'-c]phenazine)](CF3SO3) In aq. phosphate buffer at 37℃; for 48h; pH=7; Irradiation; |
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| In methanol at 50 - 55℃; for 3h; Bischler-Napieralski Reaction; | 80% |
- 100-97-0
hexamethylenetetramine
- 120-20-7
2-(3,4-dimethoxyphenyl)-ethylamine
A
- 16620-96-5
2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
B
- 3382-18-1
6,7-dimethoxy-3,4-dihydro-isoquinoline
| Conditions | Yield |
|---|---|
| With formic acid for 1h; Pictet-Spengler reaction; Heating; | A 78% B 10% |
6,7-Dimethoxy-3,4-dihydroisoquinoline Specification
The Isoquinoline,3,4-dihydro-6,7-dimethoxy-, with the CAS registry number 3382-18-1, is also known as 3,4-Dihydrobackebergine. It belongs to the product categories of Drug Intermediates. Its EINECS registry number is 222-185-9. This chemical's molecular formula is C11H13NO2 and molecular weight is 191.2264. What's more, its systematic name and its IUPAC name are the same which is called 6,7-Dimethoxy-3,4-dihydroisoquinoline. It is yellow oily liquid.
Physical properties about Isoquinoline,3,4-dihydro-6,7-dimethoxy- are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 3.54; (6)ACD/BCF (pH 7.4): 9.88; (7)ACD/KOC (pH 5.5): 63.77; (8)ACD/KOC (pH 7.4): 178.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 30.82 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 53.6 cm3; (15)Molar Volume: 168.5 cm3; (16)Surface Tension: 35.8 dyne/cm; (17)Density: 1.13 g/cm3; (18)Flash Point: 122 °C; (19)Enthalpy of Vaporization: 54.23 kJ/mol; (20)Boiling Point: 322.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000513 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O(c2c(OC)cc1c(\C=N/CC1)c2)C
(2) InChI: InChI=1/C11H13NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-7H,3-4H2,1-2H3
(3) InChIKey: NSLJVQUDZCZJLK-UHFFFAOYAM
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