Chemical Properties of Nicocodine (CAS 3688-66-2)

InChI

InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3

InChI Key

RYBGRHAWFUVMST-UHFFFAOYSA-N

Formula

C24H24N2O4

SMILES

COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)C=CC4C(C2)N(C)CCC341

Molecular Weight¹

404.46

CAS

3688-66-2

Other Names

• Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, 3-pyridinecarboxylate (ester), (5«alpha»,6«alpha»)-
• Morphinan-6«alpha»-ol, 7,8-didehydro-4,5«alpha»-epoxy-3-methoxy-17-methyl-, nicotinate (ester)
• Codeine nicotinate
• Lyopect
• RC 146
• Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, 3-pyridinecarboxylate, (5«alpha»,6«alpha»)-
• Morphinan-6-«alpha»-ol, 7,8-didehydro-4,5-«alpha»-epoxy-3-methoxy-17-methyl-, nicotinate
• Nicotinic acid, ester with codeine
• Nicotinic acid, 7,8-didehydro-4,5-«alpha»-epoxy-3-methoxy-17-methylmorphinan-6-«alpha»-yl ester
• 6-Nicotinoylcodeine

• 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	0.7712		Relay (1.0) Calculated Property
ΔfG°	78.25	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-245.95	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	143.44	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-2.73		Relay (1.0) Calculated Property
logPoct/wat	2.761		Crippen Calculated Property
McVol	292.900	ml/mol	McGowan Calculated Property
Pc	988.45	kPa	Relay (1.0-beta) Calculated Property
Inp	[3408.00; 3408.00]
Inp	3408.00		NIST
Inp	3408.00		NIST
Tboil	726.41	K	Relay (1.0) Calculated Property
Tc	1090.69	K	Relay (1.0) Calculated Property
Tfus	429.24	K	Relay (1.0) Calculated Property
Vc	1.099	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Nicocodine.

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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