Sinigrin
Title: Sinigrin
CAS Registry Number: 3952-98-5
CAS Name: 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate] monopotassium salt
Additional Names: sinigroside; myronate potassium; potassium myronate; allyl glucosinolate
Molecular Formula: C10H16KNO9S2
Molecular Weight: 397.46
Percent Composition: C 30.22%, H 4.06%, K 9.84%, N 3.52%, O 36.23%, S 16.13%
Literature References: A b-glucopyranoside isolated from black mustard seeds and from the horseradish root Alliaria officinalis Andrz., Cruciferae: A. Bussy, J. Pharm. Chim. 26, 39 (1840); Gadamer, Arch. Pharm. 235, 44 (1897); Stoll, Seebeck, Helv. Chim. Acta 31, 1432 (1948). Structure: Ettlinger, Lundeen, J. Am. Chem. Soc. 78, 4173 (1956); 79, 1764 (1957). Hydrolysis: Ettlinger et al., Proc. Natl. Acad. Sci. USA 47, 1875 (1961). Crystal structure: Waser, Watson, Nature 198, 1297 (1963). Synthesis: Benn, Ettlinger, Chem. Commun. 1965, 445; A. Kjaer, Acta Chem. Scand. 22, 3324 (1968).
 
Derivative Type: Monohydrate
Properties: Crystals, mp 127-129°. When anhydr mp 179°. [a]D18 -16.4°. Freely sol in water, hot alcohol; insol in benzene, chloroform, ether.
Melting point: mp 127-129°; mp 179°
Optical Rotation: [a]D18 -16.4°
 
Derivative Type: Tetraacetate
Molecular Formula: C18H24KNO13S2
Molecular Weight: 565.61
Percent Composition: C 38.22%, H 4.28%, K 6.91%, N 2.48%, O 36.77%, S 11.34%
Properties: Crystals, mp 193-195°. [a]D26 -16° (c = 0.14).
Melting point: mp 193-195°
Optical Rotation: [a]D26 -16° (c = 0.14)

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