Back to Search
Detomidine Hydrochloride
CAS: 90038-01-0 | C12H15ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90038-01-0
Molecular Formula:
C12H15ClN2
Molecular Mass:
222.72 g/mol
Names and Synonyms:
Detomidine Hydrochloride
1H-Imidazole, 5-[(2,3-dimethylphenyl)methyl]-, hydrochloride (1:1)
1H-Imidazole, 4-[(2,3-dimethylphenyl)methyl]-, monohydrochloride
Detomidine hydrochloride
Domosedan
Dormosedan
MPV 253AII
Identifiers:
SMILES:
Cc1cccc(Cc2cnc[nH]2)c1C.Cl
InChI:
InChI=1S/C12H14N2.ClH/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12;/h3-5,7-8H,6H2,1-2H3,(H,13,14);1H
Key Properties
Melting Point
160 °C
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 | 222.72 g/mol | CAS Common Chemistry |
| 222.71900000000002 g/mol | RDKit | |
| 222.09237616 g/mol | RDKit | |
| Canonical SMILES | Cl.N1=CNC(=C1)CC=2C=CC=C(C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2.ClH/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12;/h3-5,7-8H,6H2,1-2H3,(H,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=OIWRDXKNDCJZSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | Detomidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 3.039140000000002 | RDKit |
| Molar Refractivity | 64.55770000000003 | RDKit |
