Vesparax
[CAS# 61112-40-1]

Identification

• Name: Vesparax
• Synonyms: Calcium; Sodium; 5-Allyl-5-(2-Bromoprop-2-Enyl)-4,6-Dioxo-1H-Pyrimidin-2-Olate; 5-Allyl-5-(1-Methylbutyl)-4,6-Dioxo-1H-Pyrimidin-2-Olate; 2-[2-[4-[(4-Chlorophenyl)-Phenyl-Methyl]Piperazin-1-Yl]Ethoxy]Ethanol; Dihydrochloride
• Molecular Formula: C₅₃H₆₆Br₂CaCl₃N₈NaO₁₁
• Molecular Weight: 1320.39
• CAS Registry Number: 61112-40-1
• SMILES: [Cl-].[Cl-].N1C(=O)C(C(CCC)C)(CC=C)C(=O)[N-]C1=O.[N-]2C(=O)C(CC(Br)=C)(CC=C)C(=O)NC2=O.C3N(CCN(C3)CCOCCO)C(C4=CC=C(Cl)C=C4)C5=CC=CC=C5.[H+].[H+].C(C6(CC=C)C(=O)NC(=O)[N-]C6=O)C(Br)=C.[Ca++].[Na+]
• InChI: 1S/C21H27ClN2O2.C12H18N2O3.2C10H11BrN2O3.Ca.2ClH.Na/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;2*1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15;;;;/h1-9,21,25H,10-17H2;5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);2*3H,1-2,4-5H2,(H2,12,13,14,15,16);;2*1H;/q;;;;+2;;;+1/p-3
• InChIKey: XDDGWDDDVHAVLW-UHFFFAOYSA-K

Properties

• Boiling point: 499.2°C at 760 mmHg (Cal.)
• Flash point: 255.7°C (Cal.)