Chemical Properties of 1,3-Dioxolo[4,5-c]acridin-6(11H)-one, 4,5-dimethoxy-11-methyl- (CAS 568-01-4)

InChI

InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3

InChI Key

PEWWLIQAXYMMAN-UHFFFAOYSA-N

Formula

C17H15NO5

SMILES

COc1c2c(c3c(c1OC)c(=O)c1ccccc1n3C)OCO2

Molecular Weight¹

313.30

CAS

568-01-4

Other Names

• Melicopine
• 4,5-dimethoxy-11-methyl-1,3-dioxolo[4,5-c]acridin-6(11H)-one

• 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	0.8369		Relay (... Calculated Property
ΔfG°	-174.50	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-381.61	kJ/mol	Relay (... Calculated Property
ΔvapH°	118.20	kJ/mol	Relay (... Calculated Property
IE	7.24	eV	Relay (... Calculated Property
log10WS	-4.02		Relay (... Calculated Property
logPoct/wat	2.438		Crippen Calculated Property
McVol	216.180	ml/mol	McGowan Calculated Property
Pc	1545.58	kPa	Relay (... Calculated Property ⚠️
Inp	[3000.00; 3000.00]
Inp	3000.00		NIST
Inp	3000.00		NIST
Tboil	705.08	K	Relay (... Calculated Property
Tc	1044.69	K	Relay (... Calculated Property
Tfus	466.07	K	Relay (... Calculated Property
Vc	0.846	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dioxolo[4,5-c]acridin-6(11H)-one, 4,5-dimethoxy-11-methyl-.

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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