Chemical Properties of Benzquinamide (CAS 63-12-7)

InChI

InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3

InChI Key

JSZILQVIPPROJI-UHFFFAOYSA-N

Formula

C22H32N2O5

SMILES

CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O

Molecular Weight¹

404.50

CAS

63-12-7

Other Names

• 2H-Benzo[a]quinolizine-3-carboxamide, 2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-
• N,N-Diethyl-1,3,4,6,7,11b-hexahydro-2-hydroxy-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide acetate (ester)
• Benzchinamide
• 2-(Acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-diemethoxy-2H-benzo[a]quinolizine-3-carboxamide
• BZQ
• Emete-Con
• Emeticon
• NSC-64375
• P-2647
• Promecon
• 2H-Benzo(a)quinolizine-3-carboxamide, N,N-diethyl-1,3,4,6,7,11b-hexahydro-2-hydroxy-9,10-dimethoxy-, acetate (ester)
• 2-Hydroxy-3-diethylcarbamyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzoquinolizine acetate
• Benzoquinamide
• Benzochinamide

• 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	0.8782		Relay (1.0) Calculated Property
ΔfG°	-165.69	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-785.41	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	128.71	kJ/mol	Relay (1.0) Calculated Property
IE	7.42	eV	Relay (1.0) Calculated Property
log10WS	-1.91		Relay (1.0) Calculated Property
logPoct/wat	2.423		Crippen Calculated Property
McVol	316.070	ml/mol	McGowan Calculated Property
Pc	849.93	kPa	Relay (1.0-beta) Calculated Property
Inp	[2980.00; 2980.00]
Inp	2980.00		NIST
Inp	2980.00		NIST
Tboil	690.98	K	Relay (1.0) Calculated Property
Tc	964.20	K	Relay (1.0) Calculated Property
Tfus	420.75	K	Relay (1.0) Calculated Property
Vc	1.146	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzquinamide.

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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