8-(3-Carboxypropyl)-1,3-Dimethylxanthine
[CAS 5438-71-1]

Identification

• Name: 8-(3-Carboxypropyl)-1,3-Dimethylxanthine
• Synonyms: 4-(2,6-Diketo-1,3-Dimethyl-7H-Purin-8-Yl)Butyric Acid; 1H-Purine-8-Butanoic Acid, 2,3,6,7-Tetrahydro-1,3-Dimethyl-2,6-Dioxo- (9Ci); 8-(3-Carboxypropyl)Theophylline
• Molecular Formula: C₁₁H₁₄N₄O₄
• Molecular Weight: 266.26
• CAS Registry Number: 5438-71-1
• SMILES: C(C2=NC1=C(C(N(C)C(N1C)=O)=O)[NH]2)CCC(O)=O
• InChI: 1S/C11H14N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h3-5H2,1-2H3,(H,12,13)(H,16,17)
• InChIKey: NGBYKZGOXFIONW-UHFFFAOYSA-N

Properties

• Density: 1.452g/cm³ (Cal.)
• Boiling point: 613.256°C at 760 mmHg (Cal.)
• Flash point: 324.686°C (Cal.)

References

• (1): Steven C. Zimmerman and N. Gabriel Lemcoff. Synthetic hosts via molecular imprinting—are universal synthetic antibodies realistically possible?, Chem. Commun., 2004, 0, 5.