CAS No.11041-94-4,Demethyl Suppliers

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Basic Information

Molecular Structure:
CAS No.:	11041-94-4
Name:	Demethyl
Article Data:	1

Formula:	C₁₆H₁₇NO₃^.HCl
Molecular Weight:	307.777
Synonyms:	6,7-Isoquinolinediol,1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride (9CI);Higenamine hydrochloride;
EINECS:	231-595-7
Boiling Point:	522.4 °C at 760 mmHg
Flash Point:	209.6 °C
Appearance:	white powder
PSA:	72.72000
LogP:	3.36370

Synthetic route

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

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

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; palladium on activated charcoal In ethanol for 2h;

: 838-96-0
2-[4-(benzyloxy)phenyl]acetonitrile

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

Conditions

Conditions	Yield
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

Yield

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

: 1699-54-3
3,4-bis(benzyloxy)-β-nitrostyrene

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

Conditions

Conditions	Yield
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

: 39188-62-0
2-(4-(benzyloxy)phenyl)acetyl chloride

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

Conditions

Conditions	Yield
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

: 6547-53-1
2-[4-(benzyloxy)benzyl]acetic acid

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

Conditions

Conditions	Yield
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

: 1699-56-5
2-(3,4-bis (phenylmethoxy)phenyl)ethylamine hydrochloride

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

Conditions

Conditions	Yield
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

: 23428-48-0
N-(3,4-dibenzyloxyphenethyl)-4-benzyloxyphenylacetamide

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

Conditions

Conditions	Yield
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

: 23428-49-1
6,7-bisbenzyloxy-1-(4-benzyloxybenzyl)-3,4-dihydroisoquinoline hydrochloride

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

Conditions

Conditions	Yield
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

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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.