Chemical Properties of Metyrapone (CAS 54-36-4)

InChI

InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

InChI Key

FJLBFSROUSIWMA-UHFFFAOYSA-N

Formula

C14H14N2O

SMILES

CC(C)(C(=O)c1cccnc1)c1cccnc1

Molecular Weight¹

226.27

CAS

54-36-4

Other Names

• 1-Propanone, 2-methyl-1,2-di-3-pyridinyl-
• Mepyrapone
• Methapyrapone
• Methopirapone
• Methopyrapone
• Methopyrinine
• Methopyrone
• Metopiron
• Metopirone
• Metopyrone
• Metyrapon
• 1-Propanone, 2-methyl-1,2-di-3-pyridyl-
• Su 4885
• 2-Methyl-1,2-di-3-pyridyl-1-propanone
• Metapirone
• Metapyron
• Metapyrone
• Methbipyranone
• Metroprione
• 2-Methyl-1,2-bis(3-pyridyl)-1-propanone
• NSC 25265

• 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	0.5112		Relay (1.0) Calculated Property
ΔfG°	234.05	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	83.06	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	90.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-2.56		Relay (1.0) Calculated Property
logPoct/wat	2.637		Crippen Calculated Property
McVol	182.130	ml/mol	McGowan Calculated Property
Pc	2483.18	kPa	Relay (1.0-beta) Calculated Property
Inp	[1860.00; 1860.00]
Inp	1860.00		NIST
Inp	1860.00		NIST
Inp	1860.00		NIST
Tboil	590.03	K	Relay (1.0) Calculated Property
Tc	891.79	K	Relay (1.0) Calculated Property
Tfus	351.29	K	Relay (1.0) Calculated Property
Vc	0.658	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Metyrapone.

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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