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Molecule
Dexpramipexole
CAS: 104632-28-2 · C10H17N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104632-28-2
- Molecular Formula
- C10H17N3S
- Molecular Mass
- 211.33 g/mol
Identifiers
CAS Registry Number
104632-28-2
SMILES
CCCN[C@@H]1CCc2[nH]c(=N)sc2C1
InChI Key
FASDKYOPVNHBLU-SSDOTTSWSA-N
InChI
InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1
Names and Synonyms
- Dexpramipexole Common Name
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6R)- Synonym
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (R)- Synonym
- (6R)-4,5,6,7-Tetrahydro-N6-propyl-2,6-benzothiazolediamine Synonym
- R-(+)-Pramipexole Synonym
- (R)-Pramipexole Synonym
- (R)-4,5,6,7-Tetrahydro-6-(propylamino)-benzothiazole-2-amine Synonym
- Dexpramipexole Synonym
- (R)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole Synonym
- (6R)-N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine Synonym
- (6R)-6-N-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.33 g/mol | CAS Common Chemistry |
| 211.334 g/mol | RDKit | |
| 212.212 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dexpramipexole | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC2=C1CCC(NCCC)C2)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FASDKYOPVNHBLU-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | Dexpramipexole | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.4125699999999997 | RDKit |
| 1.4126 | RDKit | |
| Molar Refractivity | 58.631100000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 211.11431854399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 211.33 g/mol. Edit any field — others recompute live.
