7-(2-Benzoyloxy-3-(4-Benzyl-1-Piperazinyl)Propyl)-Theophylline
[CAS# 19977-09-4]

Identification

• Name: 7-(2-Benzoyloxy-3-(4-Benzyl-1-Piperazinyl)Propyl)-Theophylline
• Synonyms: [1-[(1,3-Dimethyl-2,6-Dioxo-Purin-7-Yl)Methyl]-2-[4-(Phenylmethyl)Piperazin-1-Yl]Ethyl] Benzoate; Benzoic Acid [1-[(1,3-Dimethyl-2,6-Dioxo-7-Purinyl)Methyl]-2-[4-(Phenylmethyl)-1-Piperazinyl]Ethyl] Ester; Benzoic Acid [1-[[4-(Benzyl)Piperazin-1-Yl]Methyl]-2-(2,6-Diketo-1,3-Dimethyl-Purin-7-Yl)Ethyl] Ester
• Molecular Formula: C₂₈H₃₂N₆O₄
• Molecular Weight: 516.60
• CAS Registry Number: 19977-09-4
• SMILES: C1=CC=CC=C1C(=O)OC(C[N]2C=NC3=C2C(N(C(N3C)=O)C)=O)CN4CCN(CC4)CC5=CC=CC=C5
• InChI: 1S/C28H32N6O4/c1-30-25-24(26(35)31(2)28(30)37)34(20-29-25)19-23(38-27(36)22-11-7-4-8-12-22)18-33-15-13-32(14-16-33)17-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3
• InChIKey: NQHSINYNYSHERB-UHFFFAOYSA-N

Properties

• Density: 1.307g/cm³ (Cal.)
• Boiling point: 717.549°C at 760 mmHg (Cal.)
• Flash point: 387.76°C (Cal.)