3-[4-(4-Chlorobenzyl)-1-Piperazinyl]-1-(1,2,3,6-Tetrahydro-1,3-Dimethyl-2,6-Dioxo-7H-Purin-7-Yl)Propan-2-Ol Benzoate
[CAS# 19977-10-7]

Identification

• Name: 3-[4-(4-Chlorobenzyl)-1-Piperazinyl]-1-(1,2,3,6-Tetrahydro-1,3-Dimethyl-2,6-Dioxo-7H-Purin-7-Yl)Propan-2-Ol Benzoate
• Synonyms: [1-[[4-[(4-Chlorophenyl)Methyl]Piperazin-1-Yl]Methyl]-2-(1,3-Dimethyl-2,6-Dioxo-Purin-7-Yl)Ethyl] Benzoate; Benzoic Acid [1-[[4-[(4-Chlorophenyl)Methyl]-1-Piperazinyl]Methyl]-2-(1,3-Dimethyl-2,6-Dioxo-7-Purinyl)Ethyl] Ester; Benzoic Acid [1-[[4-(4-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: 19977-10-7
• SMILES: C1=NC5=C([N]1CC(OC(=O)C2=CC=CC=C2)CN3CCN(CC3)CC4=CC=C(Cl)C=C4)C(=O)N(C(=O)N5C)C
• InChI: 1S/C28H31ClN6O4/c1-31-25-24(26(36)32(2)28(31)38)35(19-30-25)18-23(39-27(37)21-6-4-3-5-7-21)17-34-14-12-33(13-15-34)16-20-8-10-22(29)11-9-20/h3-11,19,23H,12-18H2,1-2H3
• InChIKey: HTDHYKOYSYOANF-UHFFFAOYSA-N

Properties

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