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120013-39-0 molecular structure
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5,6-dimethoxy-2-[(piperidin-4-yl)methyl]-2,3-dihydro-1H-inden-1-one hydrochloride

ChemBase ID: 67229
Molecular Formular: C17H24ClNO3
Molecular Mass: 325.83036
Monoisotopic Mass: 325.14447131
SMILES and InChIs

SMILES:
C1(=O)C(Cc2cc(c(cc12)OC)OC)CC1CCNCC1.Cl
Canonical SMILES:
COc1cc2c(cc1OC)CC(C2=O)CC1CCNCC1.Cl
InChI:
InChI=1S/C17H23NO3.ClH/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;/h9-11,13,18H,3-8H2,1-2H3;1H
InChIKey:
WOZXDQQCMZIQEG-UHFFFAOYSA-N

Cite this record

CBID:67229 http://www.chembase.cn/molecule-67229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethoxy-2-[(piperidin-4-yl)methyl]-2,3-dihydro-1H-inden-1-one hydrochloride
5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one hydrochloride
IUPAC Traditional name
5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one hydrochloride
Synonyms
2,3-Dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)-1H-inden-1-one Hydrochloride
4-[(5,6-Dimethoxy-1-oxoindan-2-yl)methyl]piperidine Hydrochloride
5,6-Dimethoxy-2-[(4-piperidinyl)methyl]-1-indanone Hydrochloride
Desbenzyl Donepezil Hydrochloride
5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride
CAS Number
120013-39-0
MDL Number
MFCD09033179
PubChem SID
162032965
PubChem CID
14553606

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.022167  H Acceptors
H Donor LogD (pH = 5.5) -1.1285146 
LogD (pH = 7.4) -0.6065441  Log P 2.100412 
Molar Refractivity 82.2074 cm3 Polarizability 32.05508 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
258-260°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288775 external link
An impurity of Donepezil (D531750).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dickinson, R., et al.: J. Pharmacol. Exp. Ther., 211, 583 (1979)
  • • Bartus, R., et al.: Science, 217, 408 (1979)
  • • Canfell, P., et al.: Drug Metab. Dispos., 14, 703 (1979)
  • • Chung, B., et al.: Xenobiotica, 24, 451 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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