Baralgin
[CAS# 8060-71-7]

Identification

• Name: Baralgin
• Synonyms: Sodium; 2-(1,5-Dimethyl-3-Oxo-2-Phenyl-Pyrazol-4-Yl)Propane-1-Sulfonate; Methyl 2-Benzoyl-5-[2-(1-Piperidyl)Ethoxy]Benzoate; 4-(1-Methylpiperidin-1-Ium-1-Yl)-2,2-Diphenyl-Butanamide; Bromide; Sodium
• Molecular Formula: C₅₈H₇₁BrN₅NaO₉S
• Molecular Weight: 1117.18
• CAS Registry Number: 8060-71-7
• SMILES: [N+]3(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)(CCCCC3)C.N6(CCOC5=CC(=C(C(=O)C4=CC=CC=C4)C=C5)C(OC)=O)CCCCC6.C8=C(N7N(C(=C(C7=O)C(C[S]([O-])(=O)=O)C)C)C)C=CC=C8.[Na+].[Br-]
• InChI: 1S/C22H28N2O.C22H25NO4.C14H18N2O4S.BrH.Na/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20;1-26-22(25)20-16-18(27-15-14-23-12-6-3-7-13-23)10-11-19(20)21(24)17-8-4-2-5-9-17;1-10(9-21(18,19)20)13-11(2)15(3)16(14(13)17)12-7-5-4-6-8-12;;/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25);2,4-5,8-11,16H,3,6-7,12-15H2,1H3;4-8,10H,9H2,1-3H3,(H,18,19,20);1H;/q;;;;+1/p-1
• InChIKey: CRYUMDNMOULZRS-UHFFFAOYSA-M

Properties

• Boiling point: 515.9°C at 760 mmHg (Cal.)
• Flash point: 265.8°C (Cal.)