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884740-09-4 molecular structure
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2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrate hydrochloride

ChemBase ID: 154573
Molecular Formular: C24H32ClNO4
Molecular Mass: 433.96818
Monoisotopic Mass: 433.20198619
SMILES and InChIs

SMILES:
COc1cc2c(cc1OC)C(=O)C(C2)CC1CCN(CC1)Cc1ccccc1.O.Cl
Canonical SMILES:
COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1.O.Cl
InChI:
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
InChIKey:
HLJIZAKUNCTCQX-UHFFFAOYSA-N

Cite this record

CBID:154573 http://www.chembase.cn/molecule-154573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrate hydrochloride
IUPAC Traditional name
donepezil hydrate hydrochloride
Synonyms
1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-, hydrochloride, hydrate (1:1:1)
E2020
Donepezil hydrochloride monohydrate
CAS Number
884740-09-4
MDL Number
MFCD17215939
PubChem SID
162248711
PubChem CID
11697764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D6821 external link Add to cart Please log in.
Data Source Data ID
PubChem 11697764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.021936  H Acceptors
H Donor LogD (pH = 5.5) 1.2351922 
LogD (pH = 7.4) 2.9603515  Log P 4.207933 
Molar Refractivity 112.1147 cm3 Polarizability 43.49957 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥20 mg/mL expand Show data source
H2O: ≥20 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H29NO3 · HCl · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D6821 external link
Biochem/physiol Actions
Donepezil monohydrochloride monohydrate is a centrally acting reversible acetylcholinesterase inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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