Chemical Properties of Purine-6(3h)-one, 3-benzyl- (CAS 3649-39-6)

InChI

InChI=1S/C12H10N4O/c17-12-10-11(14-7-13-10)16(8-15-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)

InChI Key

CSUJRAOXOXPOHI-UHFFFAOYSA-N

Formula

C12H10N4O

SMILES

O=c1ncn(Cc2ccccc2)c2nc[nH]c12

Molecular Weight¹

226.23

CAS

3649-39-6

• 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 Purine-6(3h)-one, 3-benzyl-.

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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