3D Mol Similar

Donepezil Hydrochloride

Iupac Name：2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride

CAS No.: 120011-70-3

Molecular Weight：415.95300

Modify Date.: 2022-11-25 02:26

Introduction: A nootropic. An inhibitor of acetylcholinesterase View more+

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1. Names and Identifiers

1.1 Name: Donepezil Hydrochloride
1.2 Synonyms: 1-Benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine Hydrochloride 1H-inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-, hydrochloride 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-, hydrochloride (1:1) 1h-inden-1-one,2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)me 2-((1-Benzylpiperidin-4-yl)Methyl)-5,6-diMethoxy-2,3-dihydro-1H-inden-1-one hydrochloride 2-(1-Benzyl-4-piperidylmethyl)-5,6-dimethoxy-1-indanone Hydrochloride 2,3-Dihydro-5,6-diMethoxy-2-[[1-(phenylMethyl)-4-piperidinyl]Methyl]- 2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one hydrochloride 2-[(1-Benzyl-4-piperidinyl)methyl]-5,6-dimethoxy-1-indanone hydrochloride 2-[(1-Benzyl-4-piperidinyl)methyl]-5,6-dimethoxy-1-indanone hydrochloride (1:1) 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride (1:1) 2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-onhydrochlorid 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one hydrochloride 2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one hydrochloride (1:1) 5,6-Dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-2,3-dihydro-1H-inden-1-one Hydrochloride Donepezil Donepezil (Aricept) Donepezil HCl Donepezil Hydrochloride (200 mg) Donepezil Hydrochloride ForM Ⅰ Donezepil hydrochloride MFCD00881312

1.3 CAS No.: 120011-70-3

1.4 CID: 5741

1.5 EINECS(EC#): 620-543-2

1.6 Molecular Formula: C24H30ClNO3 (isomer)

1.7 Inchi: InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H

1.8 InChkey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl

1.10 Isomers Smiles: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl

2. Properties

2.1 Density: 1.141

2.1 Melting point: 220-222ºC

2.1 Boiling point: 527.9ºC at 760 mmHg

2.1 Flash Point: 273.1ºC

2.1 Precise Quality: 415.19100

2.1 PSA: 38.77000

2.1 logP: 5.10100

2.1 Solubility: In water, 2.93 mg/L at 25 deg C (est)

2.2 Appearance: white to off-white crystalline solid

2.3 Storage: -20°C Freezer

2.4 Color/Form: Powder

2.5 Water Solubility: In water, 2.93 mg/L at 25 deg C (est)

2.6 StorageTemp: room temp

3. Use and Manufacturing

3.1 Definition: ChEBI: Donepezil hydrochloride is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine.

3.2 Usage: A nootropic. An inhibitor of acetylcholinesterase

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26-S36

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl donepezil hydrochloride, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Donepezil hydrochloride/

4.2 Packing Group: II

4.2 Octanol/Water Partition Coefficient: log Kow = 4.86 (est)

4.3 Hazard Class: 6.1

4.3 Hazard Declaration: H300

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.4 RIDADR: UN 2811

4.4 Caution Statement: P264, P270, P280, P301+P310, P305+P351+P338, P321, P330, P337+P313, P405, P501

4.4 Formulations/Preparations: Formulations: (AHFS, 2009) Donepezil preparations: (AHFS, 2009) Route Dosage Form Strength Brand (Manufacturer) Oral Tablets, film-coated 5 mg Aricept; (Eisai, (also promoted by Pfizer)) Oral Tablets, film-coated 10 mg Aricept; (Eisai, (also promoted by Pfizer)) Oral Tablets, orally disintegrating 5 mg Aricept ODT; (Eisai, (also promoted by Pfizer)) Oral Tablets, orally disintegrating 10 mg Aricept ODT; (Eisai, (also promoted by Pfizer))

4.5 WGK Germany: 1

4.5 RTECS: NK8927885

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Other Information

7.0 Collision Cross Section: 196.6 ?2 [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

7.1 Mesh: Drugs used to specifically facilitate learning or memory, particularly to prevent the cognitive deficits associated with dementias. These drugs act by a variety of mechanisms. (See all compounds classified as Nootropic Agents.)|Drugs that inhibit cholinesterases. The neurotransmitter ACETYLCHOLINE is rapidly hydrolyzed, and thereby inactivated, by cholinesterases. When cholinesterases are inhibited, the action of endogenously released acetylcholine at cholinergic synapses is potentiated. Cholinesterase inhibitors are widely used clinically for their potentiation of cholinergic inputs to the gastrointestinal tract and urinary bladder, the eye, and skeletal muscles; they are also used for their effects on the heart and the central nervous system. (See all compounds classified as Cholinesterase Inhibitors.)

7.2 Mesh Entry Terms: 1-benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hydrochloride

7.3 Use Classification: Human drugs -> Acrescent -> EMA Drug Category|Human drugs -> Balaxur -> EMA Drug Category|Human Drugs -> FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book) -> Active Ingredients

7.4 Target: Value

7.5 bAChE: 8.12 nM

7.6 hAChE: 11.6 nM

7.7 Description: Aricept was launched in Canada, Germany, the UK and the US for treatment of mild to moderate Alzheimer’s disease and dementia. It was prepared in three steps beginning with the condensation of 5,6-dimethoxy-1-indanone with 1-benzylpiperidine- 4-carboxaldehyde. Aricept is a reversible, non-competitive inhibitor of acetylcholinesterase. It is 570-1250 times more selective for acetylcholinesterase than for butylcholinesterase. It has a greater affinity for brain over peripheral acetylcholinesterase with no inhibition in cardiac and smooth muscle, but with slight effects in striated muscle. Aricept inhibited all three isozymes (type A, G2 and G4) of acetylcholinesterase thereby delaying the decline of cholinergics found in the AD brain and slowing the loss of cognitive abilities. It has a 60-70 hr half-life, readily penetrates the CNS, and is 100% bioavailable through the gut with no hepatotoxicity.

7.8 Chemical Properties: Donepezil hydrochloride is known chemically as (±)-2, 3-dihydro-5, 6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one hydrochloride[1]. Donepezil hydrochloride is commonly referred to in the pharmacological literature as E2020. It has an empirical formula of C24H29NO3HCl and a molecular weight of 415.96. Donepezil hydrochloride is a white crystalline powder and is freely soluble in chloroform, soluble in water and in glacial acetic acid, slightly soluble in ethanol and in acetonitrile, and practically insoluble in ethyl acetate and in n-hexane.

7.9 Originator: Eisai (Japan)

7.10 Uses: Donepezil hydrochloride has been used in dose-response experiment to study its efficacy in ameliorating nicotine withdrawal-induced deficits in contextual conditioning in mice. It has also been intraperitoneally injected into rats to study its ability to improve social behavioral deficits, repetitive behavior and hyperactivity.

7.11 Merck: 14,3419

7.12 Chemical Properties: White to Off-white Crystalline Solid

7.13 Uses: A nootropic. An inhibitor of acetylcholinesterase

7.14 Uses: A labelled nootropic. An inhibitor of acetylcholinesterase.

7.15 Uses: Antialzheimer

7.16 Uses: Labeled Donepezil, intended for use as an internal standard for the quantification of Donepezilby GC- or LC-mass spectrometry.

7.17 Definition: ChEBI: Donepezil hydrochloride is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine.

7.18 Brand name: Aricept (Eisai Medical Research).

8. Computational chemical data

Molecular Weight: 415.95300g/mol
Molecular Formula: C₂₄H₃₀ClNO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 415.1914215
Monoisotopic Mass: 415.1914215
Complexity: 510
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 38.8
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceB6MAAEAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAGABQAAAHgAAAAAADQTBmAYyBoMABACIAqBSAACCCAAkIAAIiAEOjMgNJjKEtRuEMSpkwBGKqYeazPDOoAABAAAQQABAAAIAACCAAQAACAAAAA==

9. Question & Answer

What is Donepezil Hydrochloride? Mar 31 2020
Donepezil hydrochloride is a reversible inhibitor of the enzyme acetylcholinesterase, known chemically as (±)-2, 3-dihydro-5, 6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one hydrochloride[1]. Donepezil hydrochloride is commonly referred to in the pharmacological literat...

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