Chemical Properties of Papaverine (CAS 58-74-2)

InChI

InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

InChI Key

XQYZDYMELSJDRZ-UHFFFAOYSA-N

Formula

C20H21NO4

SMILES

COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC

Molecular Weight¹

339.38

CAS

58-74-2

Other Names

• 1-((3,4-Dimethoxyphenyl)methyl)-6,7-dimethoxyisoquinoline
• 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
• 6,7-Dimethoxy-1-veratrylisoquinoline
• Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-
• Isoquinoline, 6,7-dimethoxy-1-veratryl-
• NSC 136630
• Papanerine
• Papaverin
• Papaverina
• Robaxapap
• S-M-R

• 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	0.8747		Relay (1.0) Calculated Property
ΔfG°	10.92	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-301.13	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	123.20	kJ/mol	Relay (1.0) Calculated Property
IE	7.58	eV	Relay (1.0) Calculated Property
log10WS	-2.58		Aq. Solubility Prediction
logPoct/wat	3.860		Crippen Calculated Property
McVol	259.140	ml/mol	McGowan Calculated Property
Pc	1576.87	kPa	Relay (1.0-beta) Calculated Property
Inp	[2770.00; 2840.00]
Inp	2819.00		NIST
Inp	2818.00		NIST
Inp	2808.00		NIST
Inp	2815.00		NIST
Inp	2840.00		NIST
Inp	2806.00		NIST
Inp	2824.00		NIST
Inp	2800.00		NIST
Inp	2825.00		NIST
Inp	2814.00		NIST
Inp	2825.00		NIST
Inp	2825.00		NIST
Inp	2825.00		NIST
Inp	Outlier 2780.00		NIST
Inp	2815.00		NIST
Inp	2820.00		NIST
Inp	2813.00		NIST
Inp	2825.00		NIST
Inp	Outlier 2770.00		NIST
Inp	2820.00		NIST
Inp	2815.00		NIST
Tboil	724.87	K	Relay (1.0) Calculated Property
Tc	1000.55	K	Relay (1.0) Calculated Property
Tfus	420.40	K	Aq. Solubility Prediction
Vc	0.967	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Papaverine.

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
• Aqueous Solubility Prediction 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.