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Merck
CN

B0378

Brucine sulfate salt hydrate

Synonym(s):

10,11-Dimethoxystrychnine sulfate salt

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About This Item

Linear Formula:
(C23H26N2O4)2 · H2SO4
CAS Number:
652154-10-4
Molecular Weight:
443.50 (anhydrous basis)
UNSPSC Code:
12352200
NACRES:
NA.77
PubChem Substance ID:
24891514
EC Number:
225-432-9
Beilstein/REAXYS Number:
3875567
MDL number:
MFCD00150158

Key Documents

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InChI key

DYCXTLLGAUPAQK-YZWZKZGNSA-N

InChI

1S/2C23H26N2O4.H2O4S.H2O/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);1H2/t2*13-,18-,19-,21-,22-,23+;;/m00../s1

SMILES string

[H]O[H].OS(O)(=O)=O.[H][C@@]12CC(=O)N3c4cc(OC)c(OC)cc4[C@]56CC[N@H]7CC(=CCO1)[C@]([H])(C[C@@H]57)[C@]2([H])[C@]36[H].[H][C@@]89CC(=O)N%10c%11cc(OC)c(OC)cc%11[C@]%12%13CC[N@H]%14CC(=CCO8)[C@]([H])(C[C@@H]%12%14)[C@]9([H])[C@]%10%13[H]

form

powder

mp

~185 °C (dec.) (lit.)

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Application

Brucine sulfate salt hydrate can be used:
  • As an electron donor in the synthesis of charge transfer complexes with electron acceptors like DDQ (2,3-dichloro-5,6-dicyano-p-benzoquinone) and chloranilic acid.
  • As a chiral agent or chiral dopant in the preparation of lyotropic cholesteric liquid crystalline phases.

General description

Brucine sulfate hydrate is a sulfate salt of brucine, a major pharmacological constituent of Strychnos nux-vomica seeds, that is known for its anti-inflammatory and analgesic activities. Brucine is also used as a chiral resolving agent for the optical resolution of tertiary acetylenic alcohols into enantiomers.

pictograms

Skull and crossbones
GHS06

signalword

Danger

Hazard Classifications

Acute Tox. 2 Inhalation - Acute Tox. 2 Oral - Aquatic Chronic 3

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
0000164663
0000164663
0000127716
0000127715
0000115052

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Effect of alkyl chain length of alcohols on cholesteric uniaxial to cholesteric biaxial phase transitions in a potassium laurate/alcohol/potassium sulfate/water/brucine lyotropic mixture: evidence of a first-order phase transition
Reis D, et al.
The Journal of Physical Chemistry B, 117(3), 942-948 (2013)
Charge transfer complexes of brucine with chloranilic acid, 2, 3-dichloro-5, 6-dicyano-1, 4-benzoquinone and tetracyanoquinodimethane: Synthesis, spectroscopic characterization and antimicrobial activity
Airabiah H, et al.
Journal of Molecular Liquids, 286(46), 110754-110754 (2019)
A novel brucine gel transdermal delivery system designed for anti-inflammatory and analgesic activities
Wu P, et al.
International Journal of Molecular Sciences, 18(4), 757-757 (2017)
A new optical resolution method of tertiary acetylenic alcohol utilizing complexation with brucine.
Toda F, et al.
Tetrahedron Letters, 22(46), 4669-4672 (1981)

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