7-[3-[[2-Hydroxy-2-(P-Hydroxyphenyl)Ethyl]Amino]Butyl]Theophyline
[CAS# 62401-89-2]

Identification

• Name: 7-[3-[[2-Hydroxy-2-(P-Hydroxyphenyl)Ethyl]Amino]Butyl]Theophyline
• Synonyms: 7-[3-[[2-Hydroxy-2-(4-Hydroxyphenyl)Ethyl]Amino]Butyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[3-[[2-Hydroxy-2-(4-Hydroxyphenyl)Ethyl]Amino]Butyl]-1,3-Dimethyl-Xanthine; 7-(3-((2-Hydroxy-2-(P-Hydroxyphenyl)Ethyl)Amino)Butyl)Theophylline
• Molecular Formula: C₁₉H₂₅N₅O₄
• Molecular Weight: 387.44
• CAS Registry Number: 62401-89-2
• SMILES: C1=NC3=C([N]1CCC(C)NCC(C2=CC=C(C=C2)O)O)C(N(C(N3C)=O)C)=O
• InChI: 1S/C19H25N5O4/c1-12(20-10-15(26)13-4-6-14(25)7-5-13)8-9-24-11-21-17-16(24)18(27)23(3)19(28)22(17)2/h4-7,11-12,15,20,25-26H,8-10H2,1-3H3
• InChIKey: SYGFPBTXRCCAFS-UHFFFAOYSA-N

Properties

• Density: 1.378g/cm³ (Cal.)
• Boiling point: 667.386°C at 760 mmHg (Cal.)
• Flash point: 357.422°C (Cal.)