1-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione dihydrochloride
[CAS# 87798-82-1]

Identification

• Name: 1-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione dihydrochloride
• Synonyms: 1-(4-(4-(o-Methoxyphenyl)-1-piperazinyl)butyl)theobromine dihydrochloride; 1-(4-(4-(o-Methoxyphenyl)piperazinyl-(1))-n-butyl)-theobromin dihydrochlorid; Theobromine, 1-(4-(4-(o-methoxyphenyl)-1-piperazinyl)butyl)-, dihydrochloride
• Molecular Formula: C₂₂H₃₂Cl₂N₆O₃
• Molecular Weight: 499.43
• CAS Registry Number: 87798-82-1
• SMILES: Cl.Cl.O=C2c1n(cnc1N(C(=O)N2CCCCN4CCN(c3ccccc3OC)CC4)C)C
• InChI: 1S/C22H30N6O3.2ClH/c1-24-16-23-20-19(24)21(29)28(22(30)25(20)2)11-7-6-10-26-12-14-27(15-13-26)17-8-4-5-9-18(17)31-3;;/h4-5,8-9,16H,6-7,10-15H2,1-3H3;2*1H
• InChIKey: YFQSFSDZEVZKAK-UHFFFAOYSA-N

Properties

• Boiling point: 651°C at 760 mmHg (Cal.)
• Flash point: 347.5°C (Cal.)