*Sinigrine, Neat, CAS # 3952-98-5, 250 mg

Chemical Data

• Analyte Name: Sinigrin Potassium salt
• CAS Number: 3952-98-5
• Molecular Formula: C10 H16 N O9 S2 . K
• Molecular Weight: 397.46
• Accurate Mass: 396.9904
• SMILES: [K+].OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)[O-])\CC=C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1
• IUPAC: potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate
• Alternate CAS Number: Hydrate: 16447-32-8; Free base: 734483-82-0; Potassium salt hydrate: 64550-88-5

Product Data

• Storage Temperature: -20°C
• Shipping Temperature: Room Temperature
• Product Type: API
• Product Format: Neat
• Purity: >95% (HPLC)