7-[4-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Butyl]Theophyline
[CAS# 62401-70-1]

Identification

• Name: 7-[4-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Butyl]Theophyline
• Synonyms: 7-[4-[[2-(3,4-Dihydroxyphenyl)-1-Methyl-Ethyl]Amino]Butyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[4-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Butyl]-1,3-Dimethylpurine-2,6-Dione; 7-[4-[[2-(3,4-Dihydroxyphenyl)-1-Methyl-Ethyl]Amino]Butyl]-1,3-Dimethyl-Xanthine
• Molecular Formula: C₂₀H₂₇N₅O₄
• Molecular Weight: 401.46
• CAS Registry Number: 62401-70-1
• SMILES: C1=NC3=C([N]1CCCCNC(CC2=CC=C(O)C(=C2)O)C)C(=O)N(C(=O)N3C)C
• InChI: 1S/C20H27N5O4/c1-13(10-14-6-7-15(26)16(27)11-14)21-8-4-5-9-25-12-22-18-17(25)19(28)24(3)20(29)23(18)2/h6-7,11-13,21,26-27H,4-5,8-10H2,1-3H3
• InChIKey: QWRIAOHTPJETEM-UHFFFAOYSA-N

Properties

• Density: 1.351g/cm³ (Cal.)
• Boiling point: 672.196°C at 760 mmHg (Cal.)
• Flash point: 360.331°C (Cal.)