1-(3-Carboxypropyl)3,7-Dimethyl Xanthine
[CAS# 6493-07-8]

Identification

• Name: 1-(3-Carboxypropyl)3,7-Dimethyl Xanthine
• Synonyms: 4-(3,7-Dimethyl-2,6-Dioxo-Purin-1-Yl)Butanoic Acid; 4-(3,7-Dimethyl-2,6-Dioxo-1-Purinyl)Butanoic Acid; 4-(2,6-Diketo-3,7-Dimethyl-Purin-1-Yl)Butyric Acid
• Molecular Formula: C₁₁H₁₄N₄O₄
• Molecular Weight: 266.26
• CAS Registry Number: 6493-07-8
• SMILES: C1=NC2=C([N]1C)C(=O)N(C(=O)N2C)CCCC(=O)O
• InChI: 1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
• InChIKey: WKASGTGXOGALBG-UHFFFAOYSA-N

Properties

• Density: 1.502g/cm³ (Cal.)
• Boiling point: 575.604°C at 760 mmHg (Cal.)
• Flash point: 301.914°C (Cal.)