7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]-2-Hydroxypropyl]Theophyline
[CAS# 62401-98-3]

Identification

• Name: 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]-2-Hydroxypropyl]Theophyline
• Synonyms: 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]-2-Hydroxy-Propyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[3-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]-2-Hydroxy-Propyl]-1,3-Dimethyl-Xanthine; 7-(3-((2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl)Amino)-2-Hydroxypropyl)Theophylline
• Molecular Formula: C₁₈H₂₃N₅O₆
• Molecular Weight: 405.41
• CAS Registry Number: 62401-98-3
• SMILES: C1=NC3=C([N]1CC(O)CNCC(O)C2=CC=C(O)C(=C2)O)C(=O)N(C(=O)N3C)C
• InChI: 1S/C18H23N5O6/c1-21-16-15(17(28)22(2)18(21)29)23(9-20-16)8-11(24)6-19-7-14(27)10-3-4-12(25)13(26)5-10/h3-5,9,11,14,19,24-27H,6-8H2,1-2H3
• InChIKey: LQTVHVZTSQRUOC-UHFFFAOYSA-N

Properties

• Density: 1.557g/cm³ (Cal.)
• Boiling point: 772.58°C at 760 mmHg (Cal.)
• Flash point: 421.041°C (Cal.)