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Domin
CAS: 36085-73-1 | C10H17Cl2N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36085-73-1
Molecular Formula:
C10H17Cl2N3S
Molecular Mass:
282.24 g/mol
Names and Synonyms:
Domin
4H-Thiazolo[4,5-d]azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propen-1-yl)-, hydrochloride (1:2)
4H-Thiazolo[4,5-d]azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propenyl)-, dihydrochloride
B-HT 920
Talipexole dihydrochloride
Domin
6-Allyl-2-amino-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepine dihydrochloride
Identifiers:
SMILES:
C=CCN1CCc2[nH]c(=N)sc2CC1.Cl.Cl
InChI:
InChI=1S/C10H15N3S.2ClH/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8;;/h2H,1,3-7H2,(H2,11,12);2*1H
Key Properties
Melting Point
245 °C (decomp)
CAS Common Chemistry
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 | 282.24 g/mol | CAS Common Chemistry |
| 282.23999999999995 g/mol | RDKit | |
| 281.052023904 g/mol | RDKit | |
| Canonical SMILES | Cl.N1=C(SC2=C1CCN(CC=C)CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3S.2ClH/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8;;/h2H,1,3-7H2,(H2,11,12);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=DPQAXNSOFFYKDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | Domin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.88 Ų | RDKit |
| LogP | 1.9858700000000002 | RDKit |
| Molar Refractivity | 73.06540000000001 | RDKit |
