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

• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
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
Inp	[3408.00; 3408.00]
Inp	3408.00		NIST
Inp	3408.00		NIST
Tfus	423.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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