7-[3-[[2-(3,5-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]-2-Methylpropyl]Theophyline
[CAS# 62401-88-1]

Identification

• Name: 7-[3-[[2-(3,5-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]-2-Methylpropyl]Theophyline
• Synonyms: 7-[3-[[2-(3,5-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]-2-Methyl-Propyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[3-[[2-(3,5-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]-2-Methyl-Propyl]-1,3-Dimethyl-Xanthine; D 4959
• Molecular Formula: C₁₉H₂₅N₅O₅
• Molecular Weight: 403.44
• CAS Registry Number: 62401-88-1
• SMILES: C1=NC3=C([N]1CC(CNCC(O)C2=CC(=CC(=C2)O)O)C)C(=O)N(C(=O)N3C)C
• InChI: 1S/C19H25N5O5/c1-11(7-20-8-15(27)12-4-13(25)6-14(26)5-12)9-24-10-21-17-16(24)18(28)23(3)19(29)22(17)2/h4-6,10-11,15,20,25-27H,7-9H2,1-3H3
• InChIKey: PHVYSYOGPWMPTC-UHFFFAOYSA-N

Properties

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