Thomapyrin
[CAS# 91925-29-0]

Identification

• Name: Thomapyrin
• Synonyms: 2-Acetoxybenzoic Acid; N-(4-Ethoxyphenyl)Acetamide; 1,3,7-Trimethylpurine-2,6-Dione; 2-Acetoxybenzoic Acid; N-P-Phenetylacetamide; 1,3,7-Trimethylxanthine
• Molecular Formula: C₂₇H₃₁N₅O₈
• Molecular Weight: 553.57
• CAS Registry Number: 91925-29-0
• SMILES: C1=CC(=CC=C1OCC)NC(C)=O.C2=CC=CC(=C2OC(C)=O)C(O)=O.C4=NC3=C(C(N(C(N3C)=O)C)=O)[N]4C
• InChI: 1S/C10H13NO2.C9H8O4.C8H10N4O2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-7H,3H2,1-2H3,(H,11,12);2-5H,1H3,(H,11,12);4H,1-3H3
• InChIKey: PITMOJXAHYPVLG-UHFFFAOYSA-N

Properties

• Boiling point: 416.8°C at 760 mmHg (Cal.)
• Flash point: 205.9°C (Cal.)