7-(1,3-Thiazolidin-2-Ylmethyl)Theophylline
[CAS# 103814-80-8]

Identification

• Name: 7-(1,3-Thiazolidin-2-Ylmethyl)Theophylline
• Synonyms: 1,3-Dimethyl-7-(Thiazolidin-2-Ylmethyl)Purine-2,6-Dione; 1,3-Dimethyl-7-(2-Thiazolidinylmethyl)Purine-2,6-Dione; 1,3-Dimethyl-7-(Thiazolidin-2-Ylmethyl)Xanthine
• Molecular Formula: C₁₁H₁₅N₅O₂S
• Molecular Weight: 281.33
• CAS Registry Number: 103814-80-8
• SMILES: C2=NC1=C(C(N(C(N1C)=O)C)=O)[N]2CC3SCCN3
• InChI: 1S/C11H15N5O2S/c1-14-9-8(10(17)15(2)11(14)18)16(6-13-9)5-7-12-3-4-19-7/h6-7,12H,3-5H2,1-2H3
• InChIKey: SYXXIOHDIHFIDC-UHFFFAOYSA-N

Properties

• Density: 1.623g/cm³ (Cal.)
• Boiling point: 561.477°C at 760 mmHg (Cal.)
• Flash point: 293.371°C (Cal.)