7-[4-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]Butyl]Theophyline
[CAS# 62401-94-9]

Identification

• Name: 7-[4-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxyethyl]Amino]Butyl]Theophyline
• Synonyms: 7-[4-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]Butyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[4-[[2-(3,4-Dihydroxyphenyl)-2-Hydroxy-Ethyl]Amino]Butyl]-1,3-Dimethyl-Xanthine; 7-(4-(2-((3,4-Dihydroxyphenyl)-2-Hydroxyethyl)Amino)Butyl)Theophylline
• Molecular Formula: C₁₉H₂₅N₅O₅
• Molecular Weight: 403.44
• CAS Registry Number: 62401-94-9
• SMILES: C1=NC3=C([N]1CCCCNCC(O)C2=CC=C(O)C(=C2)O)C(=O)N(C(=O)N3C)C
• InChI: 1S/C19H25N5O5/c1-22-17-16(18(28)23(2)19(22)29)24(11-21-17)8-4-3-7-20-10-15(27)12-5-6-13(25)14(26)9-12/h5-6,9,11,15,20,25-27H,3-4,7-8,10H2,1-2H3
• InChIKey: ISIIDPOCFZZEKK-UHFFFAOYSA-N

Properties

• Density: 1.445g/cm³ (Cal.)
• Boiling point: 724.4°C at 760 mmHg (Cal.)
• Flash point: 391.903°C (Cal.)