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Molecule
Pramipexole Dihydrochloride
CAS: 104632-25-9 · C10H19Cl2N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104632-25-9
- Molecular Formula
- C10H19Cl2N3S
- Molecular Mass
- 284.26 g/mol
Identifiers
CAS Registry Number
104632-25-9
SMILES
CCCN[C@H]1CCc2[nH]c(=N)sc2C1.Cl.Cl
InChI Key
QMNWXHSYPXQFSK-KLXURFKVSA-N
InChI
InChI=1S/C10H17N3S.2ClH/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/t7-;;/m0../s1
Names and Synonyms
- Pramipexole Dihydrochloride Common Name
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, hydrochloride (1:2), (6S)- Synonym
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (S)- Synonym
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (6S)- Synonym
- Pramipexole dihydrochloride Synonym
- SND 19 Synonym
- Pramipexole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.26 g/mol | CAS Common Chemistry |
| 284.25600000000003 g/mol | RDKit | |
| 284.256 g/mol | RDKit | |
| 285.128 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1=C(SC2=C1CCC(NCCC)C2)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N3S.2ClH/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/t7-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMNWXHSYPXQFSK-KLXURFKVSA-N | CAS Common Chemistry |
| Melting Point | 296-298 °C | CAS Common Chemistry |
| Name | Pramipexole dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.67 Ų | RDKit |
| LogP | 2.25617 | RDKit |
| 2.2562 | RDKit | |
| Molar Refractivity | 73.12710000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 283.067673968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 284.26 g/mol. Edit any field — others recompute live.
