7-(2-Benzoyloxy-3-(4-(O-Chlorobenzyl)-1-Piperazinyl)Propyl)Theophylline
[CAS# 19977-11-8]

Identification

• Name: 7-(2-Benzoyloxy-3-(4-(O-Chlorobenzyl)-1-Piperazinyl)Propyl)Theophylline
• Synonyms: [1-[[4-[(2-Chlorophenyl)Methyl]Piperazin-1-Yl]Methyl]-2-(1,3-Dimethyl-2,6-Dioxo-Purin-7-Yl)Ethyl] Benzoate; Benzoic Acid [1-[[4-[(2-Chlorophenyl)Methyl]-1-Piperazinyl]Methyl]-2-(1,3-Dimethyl-2,6-Dioxo-7-Purinyl)Ethyl] Ester; Benzoic Acid [1-[[4-(2-Chlorobenzyl)Piperazin-1-Yl]Methyl]-2-(2,6-Diketo-1,3-Dimethyl-Purin-7-Yl)Ethyl] Ester
• Molecular Formula: C₂₈H₃₁ClN₆O₄
• Molecular Weight: 551.04
• CAS Registry Number: 19977-11-8
• SMILES: C1=CC=CC=C1C(=O)OC(C[N]2C=NC3=C2C(N(C(N3C)=O)C)=O)CN4CCN(CC4)CC5=CC=CC=C5Cl
• InChI: 1S/C28H31ClN6O4/c1-31-25-24(26(36)32(2)28(31)38)35(19-30-25)18-22(39-27(37)20-8-4-3-5-9-20)17-34-14-12-33(13-15-34)16-21-10-6-7-11-23(21)29/h3-11,19,22H,12-18H2,1-2H3
• InChIKey: LKSQOKWKUSLPLT-UHFFFAOYSA-N

Properties

• Density: 1.362g/cm³ (Cal.)
• Boiling point: 737.368°C at 760 mmHg (Cal.)
• Flash point: 399.746°C (Cal.)