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204204-75-1 molecular structure
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ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetate

ChemBase ID: 159487
Molecular Formular: C20H24ClNO5S
Molecular Mass: 425.92626
Monoisotopic Mass: 425.10637155
SMILES and InChIs

SMILES:
C\1(=C\C(=O)OCC)/C(CCN(C1)C(C(=O)OC)c1ccccc1Cl)SC(=O)C
Canonical SMILES:
CCOC(=O)/C=C/1\CN(CCC1SC(=O)C)C(c1ccccc1Cl)C(=O)OC
InChI:
InChI=1S/C20H24ClNO5S/c1-4-27-18(24)11-14-12-22(10-9-17(14)28-13(2)23)19(20(25)26-3)15-7-5-6-8-16(15)21/h5-8,11,17,19H,4,9-10,12H2,1-3H3/b14-11+
InChIKey:
ANXXRJDFMOQMLB-SDNWHVSQSA-N

Cite this record

CBID:159487 http://www.chembase.cn/molecule-159487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetate
IUPAC Traditional name
ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetate
Synonyms
(3E)-4-(Acetylthio)-α-(2-chlorophenyl)-3-(2-ethoxy-2-oxoethylidene)-1-piperidineacetic Acid Methyl Ester(Mixture of Diastereomers)
CAS Number
204204-75-1
PubChem SID
162253622
PubChem CID
15462957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A188685 external link Add to cart
PubChem 15462957 external link
Data Source Data ID Price
TRC
A188685 external link Add to cart Please log in.
Data Source Data ID
PubChem 15462957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1394799  LogD (pH = 7.4) 3.1468408 
Log P 3.1469355  Molar Refractivity 110.1694 cm3
Polarizability 43.2852 Å3 Polar Surface Area 72.91 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
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Ester expand Show data source
Methanol expand Show data source
Apperance
Light Brown Liquid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A188685 external link
Intermediate in the preparation of Oxo Clopidogrel MPB derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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