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Molecule
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
Identifiers
CAS Registry Number
33125-97-2
SMILES
CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChI Key
NPUKDXXFDDZOKR-LLVKDONJSA-N
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
Names and Synonyms
- Etomidate Common Name
- d-Etomidate Synonym
- 1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, ethyl ester Synonym
- Imidazole-5-carboxylic acid, 1-(α-methylbenzyl)-, ethyl ester, (R)-(+)- Synonym
- 1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)- Synonym
- Etomidate Synonym
- R 16659 Synonym
- (+)-Etomidate Synonym
- D-Etomidate Synonym
- Hypnomidate Synonym
- Amidate Synonym
- Amidate (pharmaceutical) Synonym
- Radenarcon Synonym
- Propiscin Synonym
- Lipuro Synonym
- R-(+)-Etomidate Synonym
- 1H-Imidazole-5-carboxylic acid 1-[(1R)-1-phenylethyl]-, ethyl ester Synonym
- (R)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.29 g/mol | CAS Common Chemistry |
| 244.294 g/mol | RDKit | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.12 Ų | RDKit |
| 41.67 Ų | chempirical lib | |
| LogP | 2.669100000000001 | RDKit |
| 2.6691 | RDKit | |
| Molar Refractivity | 68.43850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 244.121177752 g/mol | RDKit |
| Boiling Point | 160-162 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 244.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H16N2O2.
