Donepezil hydrochloride monohydrate - ≥98%(HPLC) , CAS No.884740-09-4

CAS: 884740-09-4 Cat. No.: D171283 Molecular Weight: 434 EC Number: 804-791-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

Donepezil hydrochloride monohydrate|884740-09-4|7KZL5YRL6W|2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride hydrate|CHEMBL2337271|2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrate;hydr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Donepezil hydrochloride monohydrate | 884740-09-4 | 7KZL5YRL6W | 2-((1-Benzylpiperidin-4-yl)methyl)-5, 6-dimethoxy-2, 3-dihydro-1H-inden-1-one hydrochloride hydrate | CHEMBL2337271 | 2-[(1-benzylpiperidin-4-yl)methyl]-5, 6-dimethoxy-2, 3-dihydroinden-1-one;hydrate;hydr

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.O.Cl
• IUPAC Name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrate;hydrochloride
• InChIKey: HLJIZAKUNCTCQX-UHFFFAOYSA-N
• INCHI: 1S/C24H29NO3.ClH.H2O/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;1H2
• Isomeric SMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.O.Cl
• Molecular Weight: 434
• Reaxy-Rn: 14750783
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14750783&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Indanones Phenylmethylamines Benzylamines Aryl alkyl ketones Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Indanone - Indane - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Ketone - Ether - Azacycle - Organic oxide - Hydrochloride - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 434.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 433.202 Da
• Monoisotopic Mass: 433.202 Da
• Topological Polar Surface Area: 39.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 510.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Hanzhi Zhang, Chunli Lou, Jing Li, Jingwu Kang.  (2020)  A gold foil covered fused silica capillary tip as a sheathless interface for coupling capillary electrophoresis-mass spectrometry.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:32540065] [10.1016/j.chroma.2020.461215]