Chemical Properties of Imidazolo[1,2-a]pyrimidine-2,5(1H,3H)-dione, 3,7-dimethyl- (CAS 53854-19-6)

InChI

InChI=1S/C8H9N3O2/c1-4-3-6(12)11-5(2)7(13)10-8(11)9-4/h3,5H,1-2H3,(H,9,10,13)

InChI Key

VNLCDRYHJYBFMO-UHFFFAOYSA-N

Formula

C8H9N3O2

SMILES

Cc1cc(=O)n2c(n1)NC(=O)C2C

Molecular Weight¹

179.18

CAS

53854-19-6

Other Names

• 3,7-Dimethylimidazo[1,2-a]pyrimidine-2,5(1H,3H)-dione

• 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	0.5705		Relay (1.0) Calculated Property
ΔfG°	44.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-265.09	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	95.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-1.41		Relay (1.0) Calculated Property
logPoct/wat	0.065		Crippen Calculated Property
McVol	126.340	ml/mol	McGowan Calculated Property
Pc	4481.03	kPa	Relay (1.0-beta) Calculated Property
Inp	[1806.00; 1806.00]
Inp	1806.00		NIST
Inp	1806.00		NIST
Inp	1806.00		NIST
Tboil	576.89	K	Relay (1.0) Calculated Property
Tc	860.77	K	Relay (1.0) Calculated Property
Tfus	551.78	K	Relay (1.0) Calculated Property
Vc	0.478	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Imidazolo[1,2-a]pyrimidine-2,5(1H,3H)-dione, 3,7-dimethyl-.

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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