Chemical Properties of Clozapine (CAS 5786-21-0)

InChI

InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

InChI Key

QZUDBNBUXVUHMW-UHFFFAOYSA-N

Formula

C18H19ClN4

SMILES

CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1

Molecular Weight¹

326.82

CAS

5786-21-0

Other Names

• 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-
• 8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine
• 8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e] [1,4]diazepine (clozapine)
• Asaleptin
• Azaleptine
• Clozapin
• Clozaril
• Fazaclo
• HF-1854
• Iprox
• Leponex
• Lepotex
• W-801

• 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_fusH : Enthalpy of fusion at a given temperature (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	0.6937		Relay (1.0) Calculated Property
ΔfG°	467.29	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	313.48	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	114.45	kJ/mol	Relay (1.0) Calculated Property
IE	7.30	eV	Relay (1.0) Calculated Property
log10WS	-3.24		Aq. Solubility Prediction
logPoct/wat	3.723		Crippen Calculated Property
McVol	243.100	ml/mol	McGowan Calculated Property
Pc	3112.45	kPa	Relay (1.0-beta) Calculated Property
Inp	[2859.00; 3093.20]
Inp	2859.00		NIST
Inp	3093.20		NIST
Inp	2893.00		NIST
Inp	2873.00		NIST
Inp	2915.00		NIST
Inp	2893.00		NIST
Inp	2859.00		NIST
Inp	3093.20		NIST
Tboil	719.31	K	Relay (1.0) Calculated Property
Tc	1052.07	K	Relay (1.0) Calculated Property
Tfus	456.78	K	Aq. Solubility Prediction
Vc	0.849	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Clozapine.

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
• McGowan Method
• NIST Webbook

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