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

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

• 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	0.7560		Relay (... Calculated Property
ΔfG°	178.13	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-51.18	kJ/mol	Relay (... Calculated Property
ΔvapH°	112.06	kJ/mol	Relay (... Calculated Property
IE	7.63	eV	Relay (... Calculated Property
log10WS	-4.27		Relay (... Calculated Property
logPoct/wat	4.405		Crippen Calculated Property
McVol	247.400	ml/mol	McGowan Calculated Property
Pc	1590.19	kPa	Relay (... Calculated Property ⚠️
Inp	[2488.00; 2518.00]
Inp	2518.00		NIST
Inp	2488.00		NIST
Inp	2518.00		NIST
Inp	2488.00		NIST
Tboil	701.86	K	Relay (... Calculated Property
Tc	963.50	K	Relay (... Calculated Property
Tfus	417.25	K	Relay (... Calculated Property
Vc	0.914	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Moxaverine.

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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