Zolertine
[CAS# 4004-94-8]

Identification

• Name: Zolertine
• Synonyms: 1-Phenyl-4-[2-(2H-1,2,3,4-Tetrazol-5-Yl)Ethyl]Piperazine; Zolertinum [Inn-Latin]; Piperazine, 1-Phenyl-4-(2-(1H-Tetrazol-5-Yl)Ethyl)-
• Molecular Formula: C₁₃H₁₈N₆
• Molecular Weight: 258.33
• CAS Registry Number: 4004-94-8
• SMILES: C1=CC=CC=C1N3CCN(CCC2=N[NH]N=N2)CC3
• InChI: 1S/C13H18N6/c1-2-4-12(5-3-1)19-10-8-18(9-11-19)7-6-13-14-16-17-15-13/h1-5H,6-11H2,(H,14,15,16,17)
• InChIKey: XTTHMUYLNLEJRS-UHFFFAOYSA-N

Properties

• Density: 1.236g/cm³ (Cal.)
• Boiling point: 470.598°C at 760 mmHg (Cal.)
• Flash point: 238.409°C (Cal.)