Chemical Properties of Etorphine (CAS 14521-96-1)

InChI

InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3

InChI Key

CAHCBJPUTCKATP-UHFFFAOYSA-N

Formula

C25H33NO4

SMILES

CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5

Molecular Weight¹

411.53

CAS

14521-96-1

Other Names

• 6,14-Ethenomorphinan-7-methanol, 4,5-epoxy-3-hydroxy-6-methoxy-«alpha»,17-dimethyl-«alpha»-propyl-, [5«alpha»,7«alpha»(R)]-
• 6,14-endo-Ethenotetrahydrooripavine, 7«alpha»-(1-hydroxy-1-methylbutyl)-
• 7«alpha»-Etorphine
• 7,8-Dihydro-7-«alpha»-(1-(R)-hydroxy-1-methylbutyl)-O

• 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	0.8829		Relay (1.0) Calculated Property
ΔfG°	-68.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-439.05	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	151.39	kJ/mol	Relay (1.0) Calculated Property
IE	7.49	eV	Relay (1.0) Calculated Property
log10WS	-2.56		Relay (1.0) Calculated Property
logPoct/wat	3.164		Crippen Calculated Property
McVol	314.210	ml/mol	McGowan Calculated Property
Pc	1313.86	kPa	Relay (1.0-beta) Calculated Property
Inp	[3033.00; 3033.00]
Inp	3033.00		NIST
Inp	3033.00		NIST
Inp	3033.00		NIST
Tboil	688.10	K	Relay (1.0) Calculated Property
Tc	1071.48	K	Relay (1.0) Calculated Property
Tfus	413.84	K	Relay (1.0) Calculated Property
Vc	1.197	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Etorphine.

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
• Crippen Method
• McGowan Method
• NIST Webbook

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