7-[2-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Ethyl]Theophyline
[CAS# 62401-69-8]

Identification

• Name: 7-[2-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Ethyl]Theophyline
• Synonyms: 7-[2-[[2-(3,4-Dihydroxyphenyl)-1-Methyl-Ethyl]Amino]Ethyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[2-[[2-(3,4-Dihydroxyphenyl)-1-Methylethyl]Amino]Ethyl]-1,3-Dimethylpurine-2,6-Dione; 7-[2-[[2-(3,4-Dihydroxyphenyl)-1-Methyl-Ethyl]Amino]Ethyl]-1,3-Dimethyl-Xanthine
• Molecular Formula: C₁₈H₂₃N₅O₄
• Molecular Weight: 373.41
• CAS Registry Number: 62401-69-8
• SMILES: C1=NC3=C([N]1CCNC(CC2=CC=C(O)C(=C2)O)C)C(=O)N(C(=O)N3C)C
• InChI: 1S/C18H23N5O4/c1-11(8-12-4-5-13(24)14(25)9-12)19-6-7-23-10-20-16-15(23)17(26)22(3)18(27)21(16)2/h4-5,9-11,19,24-25H,6-8H2,1-3H3
• InChIKey: KSWSOCZUAISECK-UHFFFAOYSA-N

Properties

• Density: 1.409g/cm³ (Cal.)
• Boiling point: 661.367°C at 760 mmHg (Cal.)
• Flash point: 353.782°C (Cal.)