7-{4-[4-(4-Chlorophenyl)-1-piperazinyl]butyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione dihydrochloride
[CAS# 87798-85-4]

Identification

• Name: 7-{4-[4-(4-Chlorophenyl)-1-piperazinyl]butyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione dihydrochloride
• Synonyms: 7-(4-(4-(p-Chlorophenyl)-1-piperazinyl)butyl)theophylline dihydrochloride; 7-(4-(4-(p-Chlorophenyl)piperazinyl-(1))-n-butyl)-theophyllin dihydrochlorid; Theophylline, 7-(4-(4-(p-chlorophenyl)-1-piperazinyl)butyl)-, dihydrochloride
• Molecular Formula: C₂₁H₂₉Cl₃N₆O₂
• Molecular Weight: 503.85
• CAS Registry Number: 87798-85-4
• SMILES: Cl.Cl.Clc4ccc(N3CCN(CCCCn1c2C(=O)N(C(=O)N(c2nc1)C)C)CC3)cc4
• InChI: 1S/C21H27ClN6O2.2ClH/c1-24-19-18(20(29)25(2)21(24)30)28(15-23-19)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: IWZSESJSNDCSBR-UHFFFAOYSA-N

Properties

• Boiling point: 651.8°C at 760 mmHg (Cal.)
• Flash point: 348°C (Cal.)