Chemical Properties of Allopurinol di-methyl derivative (CAS 5334-54-3)

InChI

InChI=1S/C7H8N4O/c1-10-4-8-6-5(7(10)12)3-9-11(6)2/h3-4H,1-2H3

InChI Key

PVQKQWMEXZGTMR-UHFFFAOYSA-N

Formula

C7H8N4O

SMILES

Cn1cnc2c(cnn2C)c1=O

Molecular Weight¹

164.16

CAS

5334-54-3

Other Names

• Allopurinol, dimethyl

• 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).
• 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

Similar Compounds

Find more compounds similar to Allopurinol di-methyl derivative.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.