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CAS No.: | 3952-98-5 |
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Name: | Sinigrin |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H17 N O9 S2 . K |
Molecular Weight: | 397.469 |
Synonyms: | Glucopyranose,1-thio-, 1-(3-butenoate), oxime, O-sulfate, potassium salt, b-D- (7CI); Glucopyranose,1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, b-D- (8CI); Sinigrin (6CI); b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-3-butenimidate], monopotassium salt (9CI); 2-Propenylglucosinolate; Allyl glucosinolate potassium; NSC 407279; NSC 90774; Sinigrine |
EINECS: | 223-545-8 |
Density: | g/cm3 |
Melting Point: | 128 (dec.)(lit.) |
Boiling Point: | °Cat760mmHg |
Flash Point: | °C |
Solubility: | freely soluble in water |
Appearance: | white to beige Crystalline powder |
Safety: | 24/25 |
PSA: | 202.62000 |
LogP: | -1.03330 |
methanol
ammonia
tetra-O-acetyl-S-((Z)-N-sulfooxy-but-3-eneimidoyl)-1-thio-β-D-glucopyranose; potassium
sinigrin
Conditions | Yield |
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Rate constant; |
sinigrin
merosinigrin
Conditions | Yield |
---|---|
With potassium methanolate In methanol | 3% |
sinigrin
1-Thio-glucose
Conditions | Yield |
---|---|
With methanol; potassium methanolate |
Conditions | Yield |
---|---|
With silver nitrate Zerlegen des Niederschlages mit Schwefelwasserstoff; |
Conditions | Yield |
---|---|
With myrosulfatase | |
With aryl sulfatase In aq. acetate buffer at 25℃; for 7h; pH=5; Enzymatic reaction; |
sinigrin
acetic anhydride
tetra-O-acetyl-S-((Z)-N-sulfooxy-but-3-eneimidoyl)-1-thio-β-D-glucopyranose; potassium
Conditions | Yield |
---|---|
With pyridine |
sinigrin
methyl iodide
tetra-O-methyl-S-((Z)-N-sulfooxy-but-3-eneimidoyl)-1-thio-β-D-glucopyranose; potassium
Conditions | Yield |
---|---|
With methanol; silver(l) oxide |
sinigrin
A
1-cyano-3,4-epithiobutane
B
allyl thiocyanate
C
4-isothiocyanato-1-butene
E
N-allyl isothiocyanate
Conditions | Yield |
---|---|
With Crambe abessynica var. Prophet seed flour Mechanism; Product distribution; var. educt ratio; | A 97.2 % Chromat. B n/a C n/a D 2.3 % Chromat. E n/a |
Conditions | Yield |
---|---|
Hydration; |
Molecular Formula: C10H16KNO9S2
Molar mass: 397.46 g/mol
EINECS: 223-545-8
Melting point: 128 (dec.)(lit.)
Flammable hazardous characteristics: flammable; burning of toxic nitrogen oxides; sulfur oxide and hydroxide fumes
Storage features: Treasury ventilated low-temperature drying; and food separately from raw materials
Product categories of Sinigrin (3952-98-5): Cardioglycosides & Glycosides;Sugars;Biochemistry;Glucose;Glycosides;Biochemicals and Reagents;K (Potassium) Compounds (excluding simple potassium salts);Typical Metal Compounds;Carbohydrates P-ZBiochemicals and Reagents;Monosaccharide
Structure of Sinigrin (3952-98-5):
H-Bond Donor: 4
H-Bond Acceptor: 10
Systematic Name: Potassium [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] sulfate
SMILES: [K+].[O-]S(=O)(=O)O\N=C(\S[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C\C=C
InChI: InChI=1/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
InChIKey: QKFAFSGJTMHRRY-KJWSWBQZBE
Std. 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
Std. InChIKey: QKFAFSGJTMHRRY-OCFLFPRFSA-M
1. | mmo-sat 100 µg/plate ABCHA6 44,3017,80 |
An experimental teratogen. Mutation data reported. When heated to decomposition it emits toxic fumes of SOx, NOx, and K2O.
Sinigrin (3952-98-5) also can be called 2-Propenyl glucosinolate ; Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogensulfate), monopotassium salt, beta-D- ; Glucoside of allyl isothiocyanate and Potassium 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate .