Chemical Properties of clofazimine

InChI

InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+

InChI Key

WDQPAMHFFCXSNU-UHFFFAOYSA-N

Formula

C27H22Cl2N4

SMILES

CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1

Molecular Weight¹

473.41

• 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).
• 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	0.9076		Relay (1.0) Calculated Property
ΔfG°	585.01	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	383.83	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	164.83	kJ/mol	Relay (1.0) Calculated Property
IE	6.92	eV	Relay (1.0) Calculated Property
log10WS	[-6.24; -5.80]
log10WS	-5.80		Rytting (2005)
log10WS	-6.24		Aq. Solubility Prediction
logPoct/wat	7.490		Crippen Calculated Property
McVol	345.490	ml/mol	McGowan Calculated Property
Pc	2021.87	kPa	Relay (1.0-beta) Calculated Property
Tboil	842.78	K	Relay (1.0) Calculated Property
Tc	1283.18	K	Relay (1.0) Calculated Property
Tfus	507.46	K	Relay (1.0) Calculated Property
Vc	1.220	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to clofazimine.

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
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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