7-[3-[[2-Hydroxy-2-(P-Hydroxyphenyl)Ethyl]Amino]Propyl]Theophyline
[CAS# 62401-81-4]

Identification

• Name: 7-[3-[[2-Hydroxy-2-(P-Hydroxyphenyl)Ethyl]Amino]Propyl]Theophyline
• Synonyms: 7-[3-[[2-Hydroxy-2-(4-Hydroxyphenyl)Ethyl]Amino]Propyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[3-[[2-Hydroxy-2-(4-Hydroxyphenyl)Ethyl]Amino]Propyl]-1,3-Dimethyl-Xanthine; 5-26-14-00025 (Beilstein Handbook Reference)
• Molecular Formula: C₁₈H₂₃N₅O₄
• Molecular Weight: 373.41
• CAS Registry Number: 62401-81-4
• SMILES: C1=NC3=C([N]1CCCNCC(C2=CC=C(C=C2)O)O)C(N(C(N3C)=O)C)=O
• InChI: 1S/C18H23N5O4/c1-21-16-15(17(26)22(2)18(21)27)23(11-20-16)9-3-8-19-10-14(25)12-4-6-13(24)7-5-12/h4-7,11,14,19,24-25H,3,8-10H2,1-2H3
• InChIKey: ZEMKRIDQIPFARX-UHFFFAOYSA-N

Properties

• Density: 1.404g/cm³ (Cal.)
• Boiling point: 670.404°C at 760 mmHg (Cal.)
• Flash point: 359.248°C (Cal.)