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Molecule
Prasugrel Hydrochloride
CAS: 389574-19-0 · C20H21ClFNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 389574-19-0
- Molecular Formula
- C20H21ClFNO3S
- Molecular Mass
- 409.91 g/mol
Identifiers
CAS Registry Number
389574-19-0
SMILES
CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl
InChI Key
JALHGCPDPSNJNY-UHFFFAOYSA-N
InChI
InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H
Names and Synonyms
- Prasugrel Hydrochloride Synonym
- Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-, hydrochloride (1:1) Synonym
- Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-, hydrochloride Synonym
- Prasugrel hydrochloride Synonym
- 2-Acetoxy-5-(α-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride Synonym
- Prasu Doc Synonym
- Efient Synonym
- Effient Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.91 g/mol | CAS Common Chemistry |
| 409.9 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC=1SC2=C(C1)CN(CC2)C(C(=O)C3CC3)C=4C=CC=CC4F)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JALHGCPDPSNJNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Prasugrel hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 4.312800000000005 | RDKit |
| 4.3128 | RDKit | |
| Molar Refractivity | 103.86200000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 409.091470432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 409.91 g/mol. Edit any field — others recompute live.
