Chemical Properties of (+)-Roemerine (CAS 548-08-3)

InChI

InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1

InChI Key

JCTYWRARKVGOBK-CQSZACIVSA-N

Formula

C18H17NO2

SMILES

CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3

Molecular Weight¹

279.33

CAS

548-08-3

Other Names

• (R)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline

• 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	0.6381		Relay (1.0) Calculated Property
ΔfG°	164.83	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-12.26	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	107.11	kJ/mol	Relay (1.0) Calculated Property
IE	7.66	eV	Relay (1.0) Calculated Property
log10WS	-3.31		Relay (1.0) Calculated Property
logPoct/wat	3.167		Crippen Calculated Property
McVol	206.100	ml/mol	McGowan Calculated Property
Pc	1845.07	kPa	Relay (1.0-beta) Calculated Property
Inp	[2575.20; 2575.20]
Inp	2575.20		NIST
Inp	2575.20		NIST
Tboil	683.35	K	Relay (1.0) Calculated Property
Tc	986.05	K	Relay (1.0) Calculated Property
Tfus	392.03	K	Relay (1.0) Calculated Property
Vc	0.810	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (+)-Roemerine.

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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