7-[3-[(3,4-Dihydroxyphenylcarbonylmethyl)Amino]Propyl]Theophyline
[CAS# 62402-12-4]

Identification

• Name: 7-[3-[(3,4-Dihydroxyphenylcarbonylmethyl)Amino]Propyl]Theophyline
• Synonyms: 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Oxo-Ethyl]Amino]Propyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Keto-Ethyl]Amino]Propyl]-1,3-Dimethyl-Xanthine; 5-26-14-00027 (Beilstein Handbook Reference)
• Molecular Formula: C₁₈H₂₁N₅O₅
• Molecular Weight: 387.39
• CAS Registry Number: 62402-12-4
• SMILES: C1=NC3=C([N]1CCCNCC(=O)C2=CC=C(O)C(=C2)O)C(=O)N(C(=O)N3C)C
• InChI: 1S/C18H21N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)7-3-6-19-9-14(26)11-4-5-12(24)13(25)8-11/h4-5,8,10,19,24-25H,3,6-7,9H2,1-2H3
• InChIKey: SGFBKNIBLBAVQW-UHFFFAOYSA-N

Properties

• Density: 1.472g/cm³ (Cal.)
• Boiling point: 718.55°C at 760 mmHg (Cal.)
• Flash point: 388.365°C (Cal.)