Chemical Properties of Nalmefene (CAS 55096-26-9)

InChI

InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2

InChI Key

WJBLNOPPDWQMCH-UHFFFAOYSA-N

Formula

C21H25NO3

SMILES

C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5

Molecular Weight¹

339.43

CAS

55096-26-9

Other Names

• Morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-methylene-, (5«alpha»)-
• 17-(Cyclopropylmethyl)-4,5«alpha»-epoxy-6-methylenemorphinan-3,14-diol
• Nalmetrene
• JF-1
• ORF-11676

• 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	0.8001		Relay (... Calculated Property
ΔfG°	-11.28	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-290.54	kJ/mol	Relay (... Calculated Property
ΔvapH°	138.55	kJ/mol	Relay (... Calculated Property
IE	7.48	eV	Relay (... Calculated Property
log10WS	-2.75		Relay (... Calculated Property
logPoct/wat	2.512		Crippen Calculated Property
McVol	251.980	ml/mol	McGowan Calculated Property
Pc	1687.03	kPa	Relay (... Calculated Property ⚠️
Inp	[2797.60; 2797.60]
Inp	2797.60		NIST
Inp	2797.60		NIST
Tboil	668.89	K	Relay (... Calculated Property
Tc	1039.99	K	Relay (... Calculated Property
Tfus	435.91	K	Relay (... Calculated Property
Vc	0.978	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Nalmefene.

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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