Chemical Properties of (1R,3a1S,11bS)-9-Hydroxy-10-methoxy-2,3a1,4,5,7,11b-hexahydro-1H-pyrrolo[3,2,1-de]phenanthridin-1-yl acetate (CAS 265992-98-1)

InChI

InChI=1S/C18H21NO4/c1-10(20)23-15-4-3-11-5-6-19-9-12-7-14(21)16(22-2)8-13(12)17(15)18(11)19/h3,7-8,15,17-18,21H,4-6,9H2,1-2H3

InChI Key

LSBMSYLHJUUWMU-UHFFFAOYSA-N

Formula

C18H21NO4

SMILES

COc1cc2c(cc1O)CN1CCC3=CCC(OC(C)=O)C2C31

Molecular Weight¹

315.36

CAS

265992-98-1

• 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	0.7484		Relay (... Calculated Property
ΔfG°	-135.83	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-479.25	kJ/mol	Relay (... Calculated Property
ΔvapH°	129.00	kJ/mol	Relay (... Calculated Property
IE	7.48	eV	Relay (... Calculated Property
log10WS	-2.12		Relay (... Calculated Property
logPoct/wat	2.334		Crippen Calculated Property
McVol	233.000	ml/mol	McGowan Calculated Property
Pc	2089.78	kPa	Relay (... Calculated Property ⚠️
Inp	[2508.10; 2508.10]
Inp	2508.10		NIST
Inp	2508.10		NIST
Tboil	643.81	K	Relay (... Calculated Property
Tc	951.67	K	Relay (... Calculated Property
Tfus	438.41	K	Relay (... Calculated Property
Vc	0.842	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to (1R,3a1S,11bS)-9-Hydroxy-10-methoxy-2,3a1,4,5,7,11b-hexahydro-1H-pyrrolo[3,2,1-de]phenanthridin-1-yl acetate.

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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