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Molecule
Detomidine
CAS: 76631-46-4 · C12H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76631-46-4
- Molecular Formula
- C12H14N2
- Molecular Mass
- 186.26 g/mol
Identifiers
CAS Registry Number
76631-46-4
SMILES
Cc1cccc(Cc2cnc[nH]2)c1C
InChI Key
RHDJRPPFURBGLQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2/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)
Names and Synonyms
- Detomidine Synonym
- Detomidine Synonym
- 1H-Imidazole, 5-[(2,3-dimethylphenyl)methyl]- Synonym
- 1H-Imidazole, 4-[(2,3-dimethylphenyl)methyl]- Synonym
- 5-[(2,3-Dimethylphenyl)methyl]-1H-imidazole Synonym
- MPV 252AII Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.26 g/mol | CAS Common Chemistry |
| 186.258 g/mol | RDKit | |
| Canonical SMILES | N1=CNC(=C1)CC=2C=CC=C(C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2/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) | CAS Common Chemistry |
| InChI Key | InChIKey=RHDJRPPFURBGLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | Detomidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.6173400000000004 | RDKit |
| 2.6173 | RDKit | |
| Molar Refractivity | 57.30970000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 186.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 186.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2.
