Chemical Properties of Olanzapine (CAS 132539-06-1)

InChI

InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

InChI Key

KVWDHTXUZHCGIO-UHFFFAOYSA-N

Formula

C17H20N4S

SMILES

Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1

Molecular Weight¹

312.43

CAS

132539-06-1

Other Names

• Zyprexa
• 10H-Thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-

• 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	0.6771		Relay (1.0) Calculated Property
ΔfG°	458.83	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	335.96	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.02	kJ/mol	Relay (1.0) Calculated Property
IE	7.19	eV	Relay (1.0) Calculated Property
log10WS	-3.18		Relay (1.0) Calculated Property
logPoct/wat	3.439		Crippen Calculated Property
McVol	237.420	ml/mol	McGowan Calculated Property
Pc	2960.91	kPa	Relay (1.0-beta) Calculated Property
Inp	[2844.10; 2844.10]
Inp	2844.10		NIST
Inp	2844.10		NIST
Tboil	702.64	K	Relay (1.0) Calculated Property
Tc	1026.59	K	Relay (1.0) Calculated Property
Tfus	477.76	K	Relay (1.0) Calculated Property
Vc	0.836	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Olanzapine.

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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