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144750-52-7 molecular structure
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methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl}acetate hydrochloride

ChemBase ID: 164913
Molecular Formular: C16H17Cl2NO2S
Molecular Mass: 358.28268
Monoisotopic Mass: 357.03570515
SMILES and InChIs

SMILES:
C1c2c(CCN1C(c1c(cccc1)Cl)C(=O)OC)ccs2.Cl
Canonical SMILES:
COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)scc2.Cl
InChI:
InChI=1S/C16H16ClNO2S.ClH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-11-7-9-21-14(11)10-18;/h2-5,7,9,15H,6,8,10H2,1H3;1H
InChIKey:
SYAKRIYLSOOCKW-UHFFFAOYSA-N

Cite this record

CBID:164913 http://www.chembase.cn/molecule-164913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl}acetate hydrochloride
IUPAC Traditional name
methyl 2-(2-chlorophenyl)-2-{4H,5H,7H-thieno[2,3-c]pyridin-6-yl}acetate hydrochloride
Synonyms
Methyl (+/-)-(o-Chlorophenyl)-4,5-dihydrothieno[3,2-c]pyridine-6(7H)acetate Hydrochloride
α-(2-Chlorophenyl)-4,7-dihydro-thieno[2,3-c]pyridine-6(5H)acetic Acid Methyl Ester Hydrochloride
Clopidogrel Related Compound B
CAS Number
144750-52-7
PubChem SID
162259047
PubChem CID
46781054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C587260 external link Add to cart
PubChem 46781054 external link
Data Source Data ID Price
TRC
C587260 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7609375  LogD (pH = 7.4) 4.0270553 
Log P 4.031764  Molar Refractivity 84.8166 cm3
Polarizability 32.981842 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
139-141°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C587260 external link
A tetrahydrothienopyridine as inhibitor of angiogenesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Maffrand, J. P., et al.: Eur. J. Med. Chem., 9, 483 (1974)
  • • Thebault, J.J., et al.: Clin. Pharmacol. Ther., 18, 485 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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