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Dexmedetomidine
CAS: 113775-47-6 | C13H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113775-47-6
Molecular Formula:
C13H16N2
Molecular Mass:
200.29 g/mol
Names and Synonyms:
Dexmedetomidine
1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-
1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-, (S)-
1H-Imidazole, 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-
5-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole
Dexmedetomidine
MPV 1440
(+)-Medetomidine
d-Medetomidine
(S)-Medetomidine
1H-Imidazole 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-
Identifiers:
SMILES:
Cc1cccc([C@H](C)c2cnc[nH]2)c1C
InChI:
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/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 | 200.29 g/mol | CAS Common Chemistry |
| 200.28500000000003 g/mol | RDKit | |
| 200.131348512 g/mol | RDKit | |
| Canonical SMILES | N1=CNC(=C1)C(C=2C=CC=C(C2C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N | CAS Common Chemistry |
| Name | Dexmedetomidine | 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 | 3.1783400000000013 | RDKit |
| Molar Refractivity | 62.02070000000003 | RDKit |
