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Pramipexole
CAS: 104632-26-0 | C10H17N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104632-26-0
Molecular Formula:
C10H17N3S
Molecular Mass:
211.33 g/mol
Names and Synonyms:
Pramipexole
2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)-
2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (S)-
(6S)-4,5,6,7-Tetrahydro-N6-propyl-2,6-benzothiazolediamine
Pramipexole
SND 919
SUD 919CL2Y
U 98528E
(-)-Pramipexole
(S)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole
(S)-Pramipexole
6-Propylamino-4,5,6,7-tetrahydro-1,3-benzothiazole-2-amine
(6S)-N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
(6S)-6-N-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
Identifiers:
SMILES:
CCCN[C@H]1CCc2[nH]c(=N)sc2C1
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-/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 | 211.33 g/mol | CAS Common Chemistry |
| 211.334 g/mol | RDKit | |
| 211.11431854399999 g/mol | RDKit | |
| 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FASDKYOPVNHBLU-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | Pramipexole | 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 |
| Molar Refractivity | 58.631100000000025 | RDKit |
