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Molecule
Detomidine Hydrochloride
CAS: 90038-01-0 · C12H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90038-01-0
- Molecular Formula
- C12H15ClN2
- Molecular Mass
- 222.72 g/mol
Identifiers
CAS Registry Number
90038-01-0
SMILES
Cc1cccc(Cc2cnc[nH]2)c1C.Cl
InChI Key
OIWRDXKNDCJZSM-UHFFFAOYSA-N
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
Names and Synonyms
- Detomidine Hydrochloride Synonym
- 1H-Imidazole, 5-[(2,3-dimethylphenyl)methyl]-, hydrochloride (1:1) Synonym
- 1H-Imidazole, 4-[(2,3-dimethylphenyl)methyl]-, monohydrochloride Synonym
- Detomidine hydrochloride Synonym
- Domosedan Synonym
- Dormosedan Synonym
- MPV 253AII Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.72 g/mol | CAS Common Chemistry |
| 222.71900000000002 g/mol | RDKit | |
| 222.719 g/mol | RDKit | |
| 222.716 g/mol | chempirical lib | |
| 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 |
| 3.0391 | RDKit | |
| 2.8 | chempirical lib | |
| Molar Refractivity | 64.55770000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 222.09237616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 222.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15ClN2.
