7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]Butyl]Theophyline
[CAS# 62401-91-6]

Identification

• Name: 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]Butyl]Theophyline
• Synonyms: 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]Butyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]Butyl]-1,3-Dimethyl-Xanthine; Brn 1232894
• Molecular Formula: C₁₉H₂₅N₅O₅
• Molecular Weight: 403.44
• CAS Registry Number: 62401-91-6
• SMILES: C1=NC3=C([N]1CCC(NCC(O)C2=CC=C(O)C(=C2)O)C)C(=O)N(C(=O)N3C)C
• InChI: 1S/C19H25N5O5/c1-11(20-9-15(27)12-4-5-13(25)14(26)8-12)6-7-24-10-21-17-16(24)18(28)23(3)19(29)22(17)2/h4-5,8,10-11,15,20,25-27H,6-7,9H2,1-3H3
• InChIKey: CJEOBARKFDOSRV-UHFFFAOYSA-N

Properties

• Density: 1.449g/cm³ (Cal.)
• Boiling point: 717.816°C at 760 mmHg (Cal.)
• Flash point: 387.921°C (Cal.)