Chemical Properties of MEPANIPYRIM (CAS 110235-47-7)

InChI

InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)

InChI Key

CIFWZNRJIBNXRE-UHFFFAOYSA-N

Formula

C14H13N3

SMILES

CC#Cc1cc(C)nc(Nc2ccccc2)n1

Molecular Weight¹

223.27

CAS

110235-47-7

Other Names

• 2-Pyrimidinamine, 4-methyl-N-phenyl-6-(1-propyn-1-yl)-

• 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	0.5234		Relay (1.0) Calculated Property
ΔfG°	505.04	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	383.80	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	94.30	kJ/mol	Relay (1.0) Calculated Property
IE	7.62	eV	Relay (1.0) Calculated Property
log10WS	-4.07		Relay (1.0) Calculated Property
logPoct/wat	2.900		Crippen Calculated Property
McVol	181.940	ml/mol	McGowan Calculated Property
Pc	4783.13	kPa	Relay (1.0-beta) Calculated Property
Inp	[2134.00; 2141.00]
Inp	2134.00		NIST
Inp	2141.00		NIST
Inp	2134.00		NIST
Tboil	616.17	K	Relay (1.0) Calculated Property
Tc	921.71	K	Relay (1.0) Calculated Property
Tfus	429.55	K	Relay (1.0) Calculated Property
Vc	0.648	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to MEPANIPYRIM.

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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