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120014-07-5 molecular structure
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(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

ChemBase ID: 161513
Molecular Formular: C24H27NO3
Molecular Mass: 377.47608
Monoisotopic Mass: 377.19909373
SMILES and InChIs

SMILES:
c1c(c(cc2c1C(=O)/C(=C\C1CCN(CC1)Cc1ccccc1)/C2)OC)OC
Canonical SMILES:
COc1cc2c(cc1OC)C/C(=C/C1CCN(CC1)Cc1ccccc1)/C2=O
InChI:
InChI=1S/C24H27NO3/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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12-
InChIKey:
LPMOTUSFDTTWJL-NDENLUEZSA-N

Cite this record

CBID:161513 http://www.chembase.cn/molecule-161513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
Synonyms
2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methylene]-1H-inden-1-one
2-(1-Benzylpiperidin-4-ylmethylidene)-5,6-dimethoxyindan-1-one
Dehydro Donepezil
1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-ylidene)methyl]piperidine(Donepezil Impurity)
CAS Number
120014-07-5
PubChem SID
162255648
PubChem CID
10179997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B276140 external link Add to cart
PubChem 10179997 external link
Data Source Data ID Price
TRC
B276140 external link Add to cart Please log in.
Data Source Data ID
PubChem 10179997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0594394  LogD (pH = 7.4) 2.775331 
Log P 4.0583205  Molar Refractivity 112.9906 cm3
Polarizability 43.26069 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B276140 external link
An impurity of Donepezil (D531750); an intermediate as an anti-Alzheimer's agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Enz, A., et al.: Prog. Brain Res., 98, 431 (1993)
  • • Sugimoto, H., et al.: J. Med. Chem., 38, 4821 (1993)
  • • Contreras, J., et al.: J. Med. Chem., 42, 730 (1993)
  • • Dooley, M., et al.: Drugs Aging, 16, 199 (1993)
  • • Reddy, K., et al.: J. Pharm. Biomed. Anal., 35,
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PATENTS

PATENTS

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INTERNET

INTERNET

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