Chemical Properties of Etomidate (CAS 33125-97-2)

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

InChI Key

NPUKDXXFDDZOKR-UHFFFAOYSA-N

Formula

C14H16N2O2

SMILES

CCOC(=O)c1cncn1C(C)c1ccccc1

Molecular Weight¹

244.29

CAS

33125-97-2

Other Names

• (+)-Ethyl 1-(«alpha»-methylbenzyl)imidazole-5-carboxylate
• (+)-Ethyl 1-(«alpha»-methylbenzyl)imidazole-5-carboxylate
• (+)-Etomidate
• (R)-(+)-1-(«alpha»-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester
• (R)-(+)-1-(«alpha»-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester
• 1-(1-Phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester
• 1-(«alpha»-Methylbenzyl)-1H-imidazole-5-carboxylic acid ethyl ester
• 1-(«alpha»-Methylbenzyl)-1H-imidazole-5-carboxylic acid ethyl ester
• 1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (+)-
• 1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-
• 1H-Imidazole-5-carboxylic acid, 1-(«alpha»-methylbenzyl)-, ethyl ester, (+)-
• 1H-Imidazole-5-carboxylic acid, 1-(«alpha»-methylbenzyl)-, ethyl ester, (+)-
• Amidate
• Amidate (pharmaceutical)
• Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate, (+)-
• Hypnomidate
• Imidazole-5-carboxylic acid, 1-(«alpha»-methylbenzyl)-, ethyl ester, (R)-(+)-
• Imidazole-5-carboxylic acid, 1-(«alpha»-methylbenzyl)-, ethyl ester, (R)-(+)-
• R 16659
• R-(+)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
• Radenarcon
• d-Etomidate

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6201		Relay (... Calculated Property
ΔfG°	112.13	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-178.99	kJ/mol	Relay (... Calculated Property
ΔvapH°	90.75	kJ/mol	Relay (... Calculated Property
IE	8.36	eV	Relay (... Calculated Property
log10WS	[-6.74; -4.74]
log10WS	-4.74		Aq. Sol...
log10WS	-4.74		Estimat...
log10WS	-6.74		Rytting...
logPoct/wat	2.669		Crippen Calculated Property
McVol	192.300	ml/mol	McGowan Calculated Property
Pc	2244.04	kPa	Relay (... Calculated Property ⚠️
Inp	2008.00		NIST
Tboil	612.97	K	Relay (... Calculated Property
Tc	867.01	K	Relay (... Calculated Property
Tfus	307.19	K	Relay (... Calculated Property
Vc	0.707	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Etomidate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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