1,3-Dimethyl-7H-Purine-2,6-Dione with Ethane-1,2-Diamine
[CAS 80186-94-3]

Identification

• Name: 1,3-Dimethyl-7H-Purine-2,6-Dione with Ethane-1,2-Diamine
• Synonyms: 2-Aminoethylamine; 1,3-Dimethyl-7H-Purine-2,6-Quinone; Theophylline; Aminophylline (Usp/Inn); D00227
• Molecular Formula: C₁₆H₂₄N₁₀O₄
• Molecular Weight: 420.43
• CAS Registry Number: 80186-94-3
• SMILES: C2=NC1=C(C(N(C)C(N1C)=O)=O)[NH]2.C4=NC3=C(C(N(C)C(N3C)=O)=O)[NH]4.C(CN)N
• InChI: 1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
• InChIKey: FQPFAHBPWDRTLU-UHFFFAOYSA-N

Properties

• Boiling point: 454.1°C at 760 mmHg (Cal.)
• Flash point: 228.4°C (Cal.)

References

• (1): Bing-Joe Hwang, Tzu-Hung Yu, Ming-Yao Cheng and Raman Santhanam. Rapid microwave-enhanced ion exchange process for the synthesis of LiNiMnO and its characterization as the cathode material for lithium batteries, J. Mater. Chem., 2009, 19, 4536.