Brucine Sulfate Heptahydrate
[CAS# 60583-39-3]

Identification

• Classification: Natural product >> Alkaloid
• Name: Brucine Sulfate Heptahydrate
• Synonyms: Brucine Sulfate Heptahydrate; Strychnidin-10-One, 2,3-Dimethoxy-, Sulfate (1:1), Heptahydrate
• Molecular Formula: C₄₆H₆₈N₄O₁₉S
• Molecular Weight: 1013.12
• CAS Registry Number: 60583-39-3
• SMILES: O.O.[C@@H]24N7C1=CC(=C(OC)C=C1C23[C@H]6N(CC3)CC5=CCO[C@H]([C@@H]4[C@H]5C6)CC7=O)OC.[C@@H]9%11N%14C8=CC(=C(OC)C=C8C9%10[C@H]%13N(CC%10)CC%12=CCO[C@H]([C@@H]%11[C@H]%12C%13)CC%14=O)OC.O=[S](=O)(O)O.O.O.O.O.O
• InChI: 1S/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13-,18-,19-,21-,22-,23?;;;;;;;;/m00......../s1
• InChIKey: PPJIVFYMRNHHTJ-UMRIXEKQSA-N

Properties

• Boiling point: 633.7°C at 760 mmHg (Cal.)
• Flash point: 337.1°C (Cal.)