Chemical Properties of Quinisocaine (CAS 86-80-6)

InChI

InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3

InChI Key

XNMYNYSCEJBRPZ-UHFFFAOYSA-N

Formula

C17H24N2O

SMILES

CCCCc1cc2ccccc2c(OCCN(C)C)n1

Molecular Weight¹

272.39

CAS

86-80-6

Other Names

• Ethanamine, 2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethyl-
• Isoquinoline, 3-butyl-1-(2-(dimethylamino)ethoxy)-
• Chinisocain
• Dimethisoquin
• Histaderme
• Isochinol
• Prulantex
• Pruralgan
• Pruralgin
• Quinisocain
• Quinoleine
• 3-Butyl-1-[2-(dimethylamino)ethoxy]isoquinoline

• 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	0.7307		Relay (1.0) Calculated Property
ΔfG°	243.08	kJ/mol	Relay (1.0-beta) Calculated Property ⚠️
ΔfH°gas	-84.89	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	85.90	kJ/mol	Relay (1.0) Calculated Property
IE	7.88	eV	Relay (1.0) Calculated Property
log10WS	-3.53		Relay (1.0) Calculated Property
logPoct/wat	3.518		Crippen Calculated Property
McVol	233.000	ml/mol	McGowan Calculated Property
Pc	1806.96	kPa	Relay (1.0-beta) Calculated Property ⚠️
Inp	[2030.00; 2030.00]
Inp	2030.00		NIST
Inp	2030.00		NIST
Inp	2030.00		NIST
Tboil	633.21	K	Relay (1.0) Calculated Property
Tc	860.99	K	Relay (1.0) Calculated Property
Tfus	337.04	K	Relay (1.0) Calculated Property
Vc	0.875	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Quinisocaine.

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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