Chemical Properties of Ibogaine (CAS 83-74-9)

InChI

InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3

InChI Key

HSIBGVUMFOSJPD-UHFFFAOYSA-N

Formula

C20H26N2O

SMILES

CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13

Molecular Weight¹

310.43

CAS

83-74-9

Other Names

• Ibogamine, 12-methoxy-
• (-)-Ibogaine
• 6,9-Methano-5H-pyrido[1',2':1,2]azepino[4,5-b]indole, ibogamine deriv.
• Ibogain
• 12-methoxyibogamine

• 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	0.6738		Relay (1.0) Calculated Property
ΔfG°	275.06	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-65.45	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.93	kJ/mol	Relay (1.0) Calculated Property
IE	6.80	eV	Relay (1.0) Calculated Property
log10WS	-4.26		Relay (1.0) Calculated Property
logPoct/wat	3.455		Crippen Calculated Property
McVol	246.990	ml/mol	McGowan Calculated Property
Pc	1442.66	kPa	Relay (1.0-beta) Calculated Property
Inp	[2872.00; 2915.00]
Inp	2895.00		NIST
Inp	2915.00		NIST
Inp	2908.00		NIST
Inp	2900.00		NIST
Inp	2872.00		NIST
Inp	2900.00		NIST
Inp	2895.00		NIST
Inp	2872.00		NIST
Tboil	712.19	K	Relay (1.0) Calculated Property
Tc	1028.63	K	Relay (1.0) Calculated Property
Tfus	494.13	K	Relay (1.0) Calculated Property
Vc	0.918	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Ibogaine.

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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