1-{4-[4-(4-Fluorophenyl)-1-piperazinyl]butyl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione dihydrochloride
[CAS# 87798-90-1]

Identification

• Name: 1-{4-[4-(4-Fluorophenyl)-1-piperazinyl]butyl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione dihydrochloride
• Synonyms: 1-(4-(4-(p-Fluorophenyl)-1-piperazinyl)butyl)theobromine dihydrochloride; 1-(4-(4-(p-Fluorophenyl)piperazinyl-(1))-n-butyl)-theobromin dihydrochlorid ( German); Theobromine, 1-(4-(4-(p-fluorophenyl)-1-piperazinyl)butyl)-, dihydrochloride
• Molecular Formula: C₂₁H₂₉Cl₂FN₆O₂
• Molecular Weight: 487.40
• CAS Registry Number: 87798-90-1
• SMILES: Cl.Cl.Fc4ccc(N3CCN(CCCCN2C(=O)c1n(cnc1N(C2=O)C)C)CC3)cc4
• InChI: 1S/C21H27FN6O2.2ClH/c1-24-15-23-19-18(24)20(29)28(21(30)25(19)2)10-4-3-9-26-11-13-27(14-12-26)17-7-5-16(22)6-8-17;;/h5-8,15H,3-4,9-14H2,1-2H3;2*1H
• InChIKey: QLMUCJWYHDNHLP-UHFFFAOYSA-N

Properties

• Boiling point: 633.6°C at 760 mmHg (Cal.)
• Flash point: 337°C (Cal.)