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204206-08-6 molecular structure
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ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetate

ChemBase ID: 159491
Molecular Formular: C22H26FNO4S
Molecular Mass: 419.5095432
Monoisotopic Mass: 419.15665754
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(N1CCC(/C(=C/C(=O)OCC)/C1)SC(=O)C)C(=O)C1CC1)F
Canonical SMILES:
CCOC(=O)/C=C/1\CN(CCC1SC(=O)C)C(c1ccccc1F)C(=O)C1CC1
InChI:
InChI=1S/C22H26FNO4S/c1-3-28-20(26)12-16-13-24(11-10-19(16)29-14(2)25)21(22(27)15-8-9-15)17-6-4-5-7-18(17)23/h4-7,12,15,19,21H,3,8-11,13H2,1-2H3/b16-12+
InChIKey:
YLDYDAMEIDTDLR-FOWTUZBSSA-N

Cite this record

CBID:159491 http://www.chembase.cn/molecule-159491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetate
IUPAC Traditional name
ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetate
Synonyms
(2E)-[4-(Acetylthio)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-piperidinylidene]acetic Acid Ethyl Ester (Mixture of Diastereomers)DISCONTINUED
CAS Number
204206-08-6
PubChem SID
162253626
PubChem CID
9931888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A188705 external link Add to cart
PubChem 9931888 external link
Data Source Data ID Price
TRC
A188705 external link Add to cart Please log in.
Data Source Data ID
PubChem 9931888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.252896  H Acceptors
H Donor LogD (pH = 5.5) 3.597272 
LogD (pH = 7.4) 3.6484275  Log P 3.6491203 
Molar Refractivity 111.7622 cm3 Polarizability 43.316326 Å3
Polar Surface Area 63.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Brown Semi-solid 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 - A188705 external link
Intermediate in the preparation of prasurgrel metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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