Chemical Properties of Moxaverine (CAS 10539-19-2)

InChI

InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3

InChI Key

MYCMTMIGRXJNSO-UHFFFAOYSA-N

Formula

C20H21NO2

SMILES

CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1

Molecular Weight¹

307.39

CAS

10539-19-2

Other Names

• 1-Benzyl-3-ethyl-6,7-dimethoxyisoquinoline
• 3-Ethyl-1-benzyl-6,7-dimethoxyisoquinoline
• 3-Ethyl-6,7-dimethoxy-1-(phenylmethyl)isoquinoline
• Eupaverin
• Isoquinoline, 1-benzyl-3-ethyl-6,7-dimethoxy
• Isoquinoline, 3-ethyl-6,7-dimethoxy-1-(phenylmethyl)-

• 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
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	4.405		Crippen Calculated Property
McVol	247.400	ml/mol	McGowan Calculated Property
Inp	[2488.00; 2518.00]
Inp	2518.00		NIST
Inp	2518.00		NIST
Inp	2488.00		NIST
Inp	2488.00		NIST
Tfus	351.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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, Ionization energy 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 Moxaverine.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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