CAS No.120014-06-4,2-[(1-Benzyl-4-piperidyl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120014-06-4
Name:	2-[(1-Benzyl-4-piperidyl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Article Data:	68

Formula:	C₂₄H₂₉NO₃
Molecular Weight:	379.499
Synonyms:	1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-yl)methyl]piperidine;Donepezil base;
EINECS:	601-651-9
Density:	1.141 g/cm³
Melting Point:	207 ºC
Boiling Point:	527.9 ºC at 760 mmHg
Flash Point:	273.1 ºC
Solubility:	2.931 mg/L in water
Appearance:	white or almost white crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	38.77000
LogP:	4.29900

Synthetic route

ethyl acetate thrice: ethyl acetate thrice

: (±)-2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-indan-1-one bromide

: 120014-06-4
donepezil

Conditions

Conditions	Yield
In methanol	99%

: donepezil hydrochloride

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With sodium hydroxide In water; ethyl acetate for 0.5h; pH=11.7; Reagent/catalyst; Solvent; pH-value;	97.5%
With sodium hydrogencarbonate In water; toluene at 60 - 65℃; for 0.5h; Purification / work up;
Stage #1: donepezil hydrochloride With sodium hydrogencarbonate In water; toluene at 60 - 65℃; for 0.75h; Stage #2: In water; isopropyl alcohol at 10 - 70℃; for 10h; Product distribution / selectivity;

: 2,3-dihydro-5,6-dimethoxy-2-((piperidin-4-yl)methyl)inden-1-one p-toluenesulfonic acid salt

: 100-39-0
benzyl bromide

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide Product distribution / selectivity;	96%

: 100-39-0
benzyl bromide

: 120014-30-4
debenzyldonepezil

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With sodium carbonate In ethanol at 50 - 60℃; for 6h;	92.3%
With triethylamine In dichloromethane for 4h; Heating / reflux;
Stage #1: benzyl bromide; debenzyldonepezil With tetrabutylammomium bromide; potassium carbonate In dichloromethane; water at 20℃; Stage #2: With hydrogenchloride In methanol

: 259170-03-1
2-(3,4-dimethoxybenzyl)-3-(N-benzyl-4-piperidine)propionic acid

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid; trifluoroacetic anhydride In dichloromethane at 24 - 28℃; Inert atmosphere; chemoselective reaction;	90%

: (E)-2-((1-benzylpiperidine-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With sodium dithionite; tetrabutylammomium bromide; sodium hydrogencarbonate In water; ethyl acetate	88%
With sodium dithionite; tetrabutylammomium bromide; water; sodium hydrogencarbonate In ethyl acetate at 65℃; for 0.5h; Solvent; Temperature; Time;	88%
With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; under 760.051 Torr; for 12h;	78%
With hydrogen; palladium carbon In methanol at 20℃; under 760.051 Torr; for 2h;	31 g
With hydrogen In tetrahydrofuran; water; isopropyl alcohol at 25℃; under 760.051 Torr; for 20h; Catalytic behavior; Flow reactor; chemoselective reaction;	95 %Spectr.

: 2107-69-9
5,6-dimethoxy-1-indanone

: 22065-85-6
1-benzyl-4-formylpiperidine

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With aluminum oxide; Pt/Al2O3 In tetrahydrofuran; ethanol; water; isopropyl alcohol at 45 - 55℃; for 7h; Temperature; Solvent; Reagent/catalyst; Aldol Condensation;	88%
Multi-step reaction with 2 steps 1: sodium methylate / tetrahydrofuran 2: palladium 10% on activated carbon; hydrogenchloride / ethanol; water View Scheme

: 120012-04-6
1-benzyl-4-[(5,6-dimethoxy-1-indanol)-2-yl]methylpiperidine

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; tetrabutylammomium bromide In decane; benzene at 40℃; for 24h; Sealed tube; chemoselective reaction;	85%

: 2107-69-9
5,6-dimethoxy-1-indanone

: 67686-01-5
1-benzyl-4-piperidinemethanol

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With bis(μ-chloro)-bis[1,3-di(2-pyridyl)-4,6-dimethylbenzene-N,C(2'),N-iridium chloride]; caesium carbonate In tert-Amyl alcohol for 12h; Reflux;	85%
With [Ir(dpyx-N,C,N)Cl(i-Cl)]2; caesium carbonate In tert-Amyl alcohol at 130℃; for 2h; Reagent/catalyst;	85%
With potassium phosphate tribasic trihydrate; C39H32Cl2N5PRu In tert-Amyl alcohol at 120℃; for 4h; Inert atmosphere; Schlenk technique;	83%

: 1-benzyl-4-[((5,6-dimethoxy-2-ethoxycarbonylindan-1-on)-2-yl)methyl]piperidine

: 120014-06-4
donepezil

Conditions

Conditions	Yield
With potassium hydroxide In ethanol; water for 1h; Heating / reflux;	80%
With potassium hydroxide In ethanol; water for 1h; Heating / reflux;	80%

Raw Materials

872-85-5

100-39-0

100-44-7

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Chemistry

Molecular Structure:

Molecular Formula: C₂₄H₂₉NO₃
Molecular Weight: 379.492
IUPAC Name: 2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Synonyms of Donepezil (CAS NO.120014-06-4): Donepezil [INN:BAN] ; UNII-8SSC91326P ; 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-
CAS NO: 120014-06-4
Classification Code: Central Nervous System Agents ; Cholinergic Agents ; Cholinesterase Inhibitors ; Enzyme Inhibitors ; Neurotransmitter Agents ; Nootropic Agents
Melting point: 207°C
Index of Refraction: 1.578
Molar Refractivity: 110.39 cm³
Molar Volume: 332.4 cm³
Surface Tension: 45.2 dyne/cm
Density: 1.141 g/cm³
Flash Point: 273.1 °C
Enthalpy of Vaporization: 80.26 kJ/mol
Boiling Point: 527.9 °C at 760 mmHg
Vapour Pressure: 3.11E-11 mmHg at 25°C

Uses

Donepezil (CAS NO.120014-06-4) is used as an anti-dementia drug. Donepezil has been found to improve sleep apnea in Alzheimer's patients, it also can improve speech in children with autism.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
women	TDLo	oral	1mg/kg (1mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE GASTROINTESTINAL: NAUSEA OR VOMITING	Annals of Pharmacotherpy. Vol. 33, Pg. 812, 1999.

Safety Profile

Safety Information of Donepezil (CAS NO.120014-06-4):
Hazard Codes: Xi
Risk Statements: 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
RIDADR: UN 2811