7-[5-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Pentyl]Theophyline
[CAS# 62401-71-2]

Identification

• Name: 7-[5-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Pentyl]Theophyline
• Synonyms: 7-[5-[[2-(3,4-Dihydroxyphenyl)-1-Methyl-Ethyl]Amino]Pentyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[5-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Pentyl]-1,3-Dimethylpurine-2,6-Dione; 7-[5-[[2-(3,4-Dihydroxyphenyl)-1-Methyl-Ethyl]Amino]Pentyl]-1,3-Dimethyl-Xanthine
• Molecular Formula: C₂₁H₂₉N₅O₄
• Molecular Weight: 415.49
• CAS Registry Number: 62401-71-2
• SMILES: C1=NC3=C([N]1CCCCCNC(CC2=CC=C(O)C(=C2)O)C)C(=O)N(C(=O)N3C)C
• InChI: 1S/C21H29N5O4/c1-14(11-15-7-8-16(27)17(28)12-15)22-9-5-4-6-10-26-13-23-19-18(26)20(29)25(3)21(30)24(19)2/h7-8,12-14,22,27-28H,4-6,9-11H2,1-3H3
• InChIKey: SCDRYNMNXCUFBQ-UHFFFAOYSA-N

Properties

• Density: 1.327g/cm³ (Cal.)
• Boiling point: 677.22°C at 760 mmHg (Cal.)
• Flash point: 363.37°C (Cal.)