Chemical Properties of Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)- (CAS 5654-86-4)

InChI

InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)

InChI Key

SZJNCZMRZAUNQT-UHFFFAOYSA-N

Formula

C11H18N2O2

SMILES

CC(C)CC1NC(=O)C2CCCN2C1=O

Molecular Weight¹

210.27

CAS

5654-86-4

Other Names

• 3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
• Cyclo(leucyloprolyl)
• Cyclo-Leu-Pro-diketopiperazine

• 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.
• I : 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	0.5466		Relay (... Calculated Property
ΔfG°	-60.58	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-437.83	kJ/mol	Relay (... Calculated Property
ΔvapH°	89.22	kJ/mol	Relay (... Calculated Property
IE	8.60	eV	Relay (... Calculated Property
log10WS	-1.72		Relay (... Calculated Property
logPoct/wat	0.522		Crippen Calculated Property
McVol	167.230	ml/mol	McGowan Calculated Property
Pc	2306.68	kPa	Relay (... Calculated Property ⚠️
Inp	[1908.00; 1908.00]
Inp	1908.00		NIST
Inp	1908.00		NIST
I	2870.00		NIST
Tboil	581.59	K	Relay (... Calculated Property
Tc	842.19	K	Relay (... Calculated Property
Tfus	420.71	K	Relay (... Calculated Property
Vc	0.601	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-.

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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