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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
Names and Synonyms:
Pramipexole Dihydrochloride Monohydrate
2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, hydrochloride, hydrate (1:2:1), (6S)-
2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, monohydrate, (S)-
2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, monohydrate, (6S)-
Mirapex
Pramipexole dihydrochloride monohydrate
Pramipexole hydrochloride hydrate
BI-sifrol
Oprymea
Daquiran
Sifrol
Mirapexin
Identifiers:
SMILES:
CCCN[C@H]1CCc2[nH]c(=N)sc2C1.Cl.Cl.O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 302.27 g/mol | CAS Common Chemistry |
| 302.2710000000001 g/mol | RDKit | |
| 301.078238652 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 76.74090000000001 | RDKit |
