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Molecule
Pramipexole Dihydrochloride Monohydrate
CAS: 191217-81-9 · C10H21Cl2N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 191217-81-9
- Molecular Formula
- C10H21Cl2N3OS
- Molecular Mass
- 302.27 g/mol
Identifiers
CAS Registry Number
191217-81-9
SMILES
CCCN[C@H]1CCc2[nH]c(=N)sc2C1.Cl.Cl.O
InChI Key
APVQOOKHDZVJEX-QTPLPEIMSA-N
InChI
InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1
Names and Synonyms
- Pramipexole Dihydrochloride Monohydrate Common Name
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, hydrochloride, hydrate (1:2:1), (6S)- Synonym
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, monohydrate, (S)- Synonym
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, monohydrate, (6S)- Synonym
- Mirapex Synonym
- Pramipexole dihydrochloride monohydrate Synonym
- Pramipexole hydrochloride hydrate Synonym
- BI-sifrol Synonym
- Oprymea Synonym
- Daquiran Synonym
- Sifrol Synonym
- Mirapexin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.27 g/mol | CAS Common Chemistry |
| 302.2710000000001 g/mol | RDKit | |
| 302.271 g/mol | RDKit | |
| 303.143 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O.N1=C(SC2=C1CCC(NCCC)C2)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=APVQOOKHDZVJEX-QTPLPEIMSA-N | CAS Common Chemistry |
| Name | Pramipexole dihydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.17 Ų | RDKit |
| LogP | 1.43147 | RDKit |
| 1.4315 | RDKit | |
| Molar Refractivity | 76.74090000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 301.078238652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 302.27 g/mol. Edit any field — others recompute live.
