7-[3-[[2-Hydroxy-2-(2-Hydroxy-5-Methylphenyl)Ethyl]Amino]Butyl]-1,3-Dimethylpurine-2,6-Dione
[CAS# 73908-77-7]

Identification

• Name: 7-[3-[[2-Hydroxy-2-(2-Hydroxy-5-Methylphenyl)Ethyl]Amino]Butyl]-1,3-Dimethylpurine-2,6-Dione
• Synonyms: 7-[3-[[2-Hydroxy-2-(2-Hydroxy-5-Methyl-Phenyl)Ethyl]Amino]Butyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[3-[[2-Hydroxy-2-(2-Hydroxy-5-Methyl-Phenyl)Ethyl]Amino]Butyl]-1,3-Dimethyl-Xanthine; Theophylline, 7-(3-((2-Hydroxy-2-(6-Hydroxy-M-Tolyl)Ethyl)Amino)Butyl)-
• Molecular Formula: C₂₀H₂₇N₅O₄
• Molecular Weight: 401.46
• CAS Registry Number: 73908-77-7
• SMILES: C1=NC3=C([N]1CCC(C)NCC(C2=CC(=CC=C2O)C)O)C(N(C(N3C)=O)C)=O
• InChI: 1S/C20H27N5O4/c1-12-5-6-15(26)14(9-12)16(27)10-21-13(2)7-8-25-11-22-18-17(25)19(28)24(4)20(29)23(18)3/h5-6,9,11,13,16,21,26-27H,7-8,10H2,1-4H3
• InChIKey: RDGCNOCNCKUXFK-UHFFFAOYSA-N

Properties

• Density: 1.355g/cm³ (Cal.)
• Boiling point: 675.115°C at 760 mmHg (Cal.)
• Flash point: 362.097°C (Cal.)