Chemical Properties of 6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,8aS)- (CAS 510-77-0)

InChI

InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m1/s1

InChI Key

QENVUHCAYXAROT-RHSMWYFYSA-N

Formula

C17H19NO3

SMILES

COc1ccc2c3c1OC1CC(=O)C=CC31CCN(C)C2

Molecular Weight¹

285.34

CAS

510-77-0

Other Names

• (-)-Narwedine
• [4AS-(4AR*,8AR*)]-4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-one
• (4aS,8aS)-3-Methoxy-11-methyl-9,10,11,12-tetrahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6(5H)-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	0.6050		Relay (1.0) Calculated Property
ΔfG°	8.94	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-246.95	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.52	kJ/mol	Relay (1.0) Calculated Property
IE	7.95	eV	Relay (1.0) Calculated Property
log10WS	-1.91		Relay (1.0) Calculated Property
logPoct/wat	2.058		Crippen Calculated Property
McVol	213.040	ml/mol	McGowan Calculated Property
Pc	1923.89	kPa	Relay (1.0-beta) Calculated Property
Inp	[2494.80; 2494.80]
Inp	2494.80		NIST
Inp	2494.80		NIST
Tboil	651.87	K	Relay (1.0) Calculated Property
Tc	937.06	K	Relay (1.0) Calculated Property
Tfus	415.94	K	Relay (1.0) Calculated Property
Vc	0.780	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,8aS)-.

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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