7-[3-[[2-Hydroxy-2-(4-Hydroxy-3,5-Xylyl)Ethyl]Amino]Butyl]Theophyline
[CAS# 62401-93-8]

Identification

• Name: 7-[3-[[2-Hydroxy-2-(4-Hydroxy-3,5-Xylyl)Ethyl]Amino]Butyl]Theophyline
• Synonyms: 7-[3-[[2-Hydroxy-2-(4-Hydroxy-3,5-Dimethyl-Phenyl)Ethyl]Amino]Butyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[3-[[2-Hydroxy-2-(4-Hydroxy-3,5-Dimethyl-Phenyl)Ethyl]Amino]Butyl]-1,3-Dimethyl-Xanthine; 7-(3-((2-Hydroxy-2-(4-Hydroxy-3,5-Xylyl)Ethyl)Amino)Butyl)Theophylline
• Molecular Formula: C₂₁H₂₉N₅O₄
• Molecular Weight: 415.49
• CAS Registry Number: 62401-93-8
• SMILES: C1=NC3=C([N]1CCC(C)NCC(C2=CC(=C(C(=C2)C)O)C)O)C(N(C(N3C)=O)C)=O
• InChI: 1S/C21H29N5O4/c1-12-8-15(9-13(2)18(12)28)16(27)10-22-14(3)6-7-26-11-23-19-17(26)20(29)25(5)21(30)24(19)4/h8-9,11,14,16,22,27-28H,6-7,10H2,1-5H3
• InChIKey: OTNZSMZWKRIOER-UHFFFAOYSA-N

Properties

• Density: 1.334g/cm³ (Cal.)
• Boiling point: 683.204°C at 760 mmHg (Cal.)
• Flash point: 366.989°C (Cal.)