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(±)-Clopidogrel Bisulfate
CAS: 135046-48-9 | C16H18ClNO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135046-48-9
Molecular Formula:
C16H18ClNO6S2
Molecular Mass:
419.91 g/mol
Names and Synonyms:
(±)-Clopidogrel Bisulfate
Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, sulfate (1:1)
(±)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate hydrogen sulfate salt (1:1)
(±)-Clopidogrel bisulfate
Methyl 2-(2-Chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate hydrogen sulfate
(RS)-Clopidogrel bisulfate
(RS)-Clopidogrel bisulfate
Identifiers:
SMILES:
COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O
InChI:
InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.91 g/mol | CAS Common Chemistry |
| 419.9080000000001 g/mol | RDKit | |
| 419.02640697599986 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C=1C=CC=CC1Cl)N2CC=3C=CSC3CC2.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=FDEODCTUSIWGLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Clopidogrel bisulfate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.14 Ų | RDKit |
| LogP | 3.0211000000000006 | RDKit |
| Molar Refractivity | 98.81940000000006 | RDKit |
