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Etomidate
CAS: 33125-97-2 | C14H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33125-97-2
Molecular Formula:
C14H16N2O2
Molecular Mass:
244.29 g/mol
Names and Synonyms:
Etomidate
d-Etomidate
1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, ethyl ester
Imidazole-5-carboxylic acid, 1-(α-methylbenzyl)-, ethyl ester, (R)-(+)-
1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-
Etomidate
R 16659
(+)-Etomidate
D-Etomidate
Hypnomidate
Amidate
Amidate (pharmaceutical)
Radenarcon
Propiscin
Lipuro
R-(+)-Etomidate
1H-Imidazole-5-carboxylic acid 1-[(1R)-1-phenylethyl]-, ethyl ester
(R)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChI:
InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
Key Properties
Boiling Point
160-162 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
67 °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 | 244.29 g/mol | CAS Common Chemistry |
| 244.294 g/mol | RDKit | |
| 244.121177752 g/mol | RDKit | |
| Boiling Point | 160-162 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CN=CN1C(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | Etomidate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.12 Ų | RDKit |
| LogP | 2.669100000000001 | RDKit |
| Molar Refractivity | 68.43850000000003 | RDKit |
