Product Name

  • Name

    Demethyl

  • EINECS 231-595-7
  • CAS No. 11041-94-4
  • Article Data1
  • CAS DataBase
  • Density
  • Solubility
  • Melting Point
  • Formula C16H17NO3.HCl
  • Boiling Point 522.4 °C at 760 mmHg
  • Molecular Weight 307.777
  • Flash Point 209.6 °C
  • Transport Information
  • Appearance white powder
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 11041-94-4 (Demethyl)
  • Hazard Symbols
  • Synonyms 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride (9CI);Higenamine hydrochloride;
  • PSA 72.72000
  • LogP 3.36370

Synthetic route

6,7-bisbenzyloxy-1-(4-benzyloxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
117765-29-4

6,7-bisbenzyloxy-1-(4-benzyloxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
11041-94-4

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Conditions
ConditionsYield
With hydrogenchloride; hydrogen; palladium on activated charcoal In ethanol for 2h;
2-[4-(benzyloxy)phenyl]acetonitrile
838-96-0

2-[4-(benzyloxy)phenyl]acetonitrile

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
11041-94-4

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: potassium hydroxide, water / ethane-1,2-diol / 18 h / Heating
2: oxalyl chloride, DMF / benzene / 1 h / 20 °C
3: sodium hydrogen carbonate / CH2Cl2; H2O / 1.5 h
4: phosphorus oxychloride / acetonitrile / 0.42 h / Heating
5: sodium borohydride / methanol / 0.75 h / 0 °C
6: hydrogen, conc. hydrochloric acid / 10percent palladium-charcoal / ethanol / 2 h
View Scheme
3,4-bis(benzyloxy)-β-nitrostyrene
1699-54-3

3,4-bis(benzyloxy)-β-nitrostyrene

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
11041-94-4

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 70 percent / lithium aluminium hydride / tetrahydrofuran / 1.25 h / Heating
2: sodium hydrogen carbonate / CH2Cl2; H2O / 1.5 h
3: phosphorus oxychloride / acetonitrile / 0.42 h / Heating
4: sodium borohydride / methanol / 0.75 h / 0 °C
5: hydrogen, conc. hydrochloric acid / 10percent palladium-charcoal / ethanol / 2 h
View Scheme
2-(4-(benzyloxy)phenyl)acetyl chloride
39188-62-0

2-(4-(benzyloxy)phenyl)acetyl chloride

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
11041-94-4

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: sodium hydrogen carbonate / CH2Cl2; H2O / 1.5 h
2: phosphorus oxychloride / acetonitrile / 0.42 h / Heating
3: sodium borohydride / methanol / 0.75 h / 0 °C
4: hydrogen, conc. hydrochloric acid / 10percent palladium-charcoal / ethanol / 2 h
View Scheme
2-[4-(benzyloxy)benzyl]acetic acid
6547-53-1

2-[4-(benzyloxy)benzyl]acetic acid

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
11041-94-4

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: oxalyl chloride, DMF / benzene / 1 h / 20 °C
2: sodium hydrogen carbonate / CH2Cl2; H2O / 1.5 h
3: phosphorus oxychloride / acetonitrile / 0.42 h / Heating
4: sodium borohydride / methanol / 0.75 h / 0 °C
5: hydrogen, conc. hydrochloric acid / 10percent palladium-charcoal / ethanol / 2 h
View Scheme
2-(3,4-bis (phenylmethoxy)phenyl)ethylamine hydrochloride
1699-56-5

2-(3,4-bis (phenylmethoxy)phenyl)ethylamine hydrochloride

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
11041-94-4

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: sodium hydrogen carbonate / CH2Cl2; H2O / 1.5 h
2: phosphorus oxychloride / acetonitrile / 0.42 h / Heating
3: sodium borohydride / methanol / 0.75 h / 0 °C
4: hydrogen, conc. hydrochloric acid / 10percent palladium-charcoal / ethanol / 2 h
View Scheme
N-(3,4-dibenzyloxyphenethyl)-4-benzyloxyphenylacetamide
23428-48-0

N-(3,4-dibenzyloxyphenethyl)-4-benzyloxyphenylacetamide

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
11041-94-4

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: phosphorus oxychloride / acetonitrile / 0.42 h / Heating
2: sodium borohydride / methanol / 0.75 h / 0 °C
3: hydrogen, conc. hydrochloric acid / 10percent palladium-charcoal / ethanol / 2 h
View Scheme
6,7-bisbenzyloxy-1-(4-benzyloxybenzyl)-3,4-dihydroisoquinoline hydrochloride
23428-49-1

6,7-bisbenzyloxy-1-(4-benzyloxybenzyl)-3,4-dihydroisoquinoline hydrochloride

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
11041-94-4

6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium borohydride / methanol / 0.75 h / 0 °C
2: hydrogen, conc. hydrochloric acid / 10percent palladium-charcoal / ethanol / 2 h
View Scheme

Demethylcoclaurine hydrochloride Specification

The Demethylcoclaurine hydrochloride, with the CAS registry number 11041-94-4, is also known as Higenamine hydrochloride. This chemical's molecular formula is C16H17NO3.HCl and molecular weight is 307.80. What's more, its systematic name is 1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol hydrochloride (1:1). Its classification code is Drug / Therapeutic Agent.

Physical properties of Demethylcoclaurine hydrochloride are: (1)ACD/LogP: 1.413; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.55; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 3.12; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 30.93 Å2; (13)Flash Point: 209.6 °C; (14)Enthalpy of Vaporization: 82.58 kJ/mol; (15)Boiling Point: 522.4 °C at 760 mmHg; (16)Vapour Pressure: 1.56E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Oc1ccc(cc1)CC3c2c(cc(O)c(O)c2)CCN3
(2)Std. InChI: InChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H
(3)Std. InChIKey: SWWQQSDRUYSMAR-UHFFFAOYSA-N

The toxicity data is as follows: 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 17250ug/kg (17.25mg/kg)   Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 13, Pg. 489, 1982.

Related Products

Hot Products

Post buying leads

About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia

Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog

©2008 LookChem.com,License: ICP

NO.:Zhejiang16009103

complaints:service@lookchem.com Desktop View