Chemical Properties of 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)- (CAS 2879-15-4)

InChI

InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)

InChI Key

SWKGFZTXWQMFLK-UHFFFAOYSA-N

Formula

C14H14N4O2

SMILES

Cn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(C)c1=O

Molecular Weight¹

270.29

CAS

2879-15-4

Other Names

• 8-Benzyltheophylline
• 8-benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
• 8-(phenylmethyl)theophylline

• 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 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-.

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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