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Sinigrin, a glucosinolate found naturally in the Cruciferae family, including the genus Brassica, is an alkenylglucosinolate that serves as the conjugate base of sinigrin. When enzymatically hydrolyzed, it yields isothiocyanates, which contribute to its pungent taste. Both Sinigrin and isothiocyanates have demonstrated anticancer, antifungal, and antibacterial properties.

3952-98-5

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Basic information
1. Product Name: Sinigrin hydrate
2. Synonyms: SINIGRIN, NATURAL;1-Thio-β-D-glucopyranose 1-[N-(potassiooxysulfonyloxy)-3-buteneimidate];1-Thio-β-D-glucopyranose 1-[N-(potassiosulfooxy)-3-buteneimidate];beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate), monopotassium salt (9ci);Ccris 3715;Einecs 223-545-8;Glucopyranose, 1-thio-, 1-(3-butenohydroximate) no-(hydrogen sulfate), monopotassium salt, beta-D- (8ci);Glucopyranose, 1-thio-, 1-(3-butenohydroximate) no-(hydrogensulfate), monopotassium salt, beta-D-
3. CAS NO:3952-98-5
4. Molecular Formula: C₁₀H₁₆NO₉S₂*K
5. Molecular Weight: 397.46
6. EINECS: 223-545-8
7. Product Categories: Carbohydrates;Carbohydrates A to;Carbohydrates P-ZBiochemicals and Reagents;Monosaccharide;Biochemicals and Reagents;Cardioglycosides & Glycosides;Biochemistry;Classes of Metal Compounds;Glucose;Glycosides;K (Potassium) Compounds (excluding simple potassium salts);Sugars;Typical Metal Compounds
8. Mol File: 3952-98-5.mol
Chemical Properties
1. Melting Point: 128 (dec.)(lit.)
2. Boiling Point: °Cat760mmHg
3. Flash Point: °C
4. Appearance: white to beige Crystalline powder
5. Density: g/cm³
6. Refractive Index: N/A
7. Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
8. Solubility: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
9. Water Solubility: almost transparency
10. Stability: Hygroscopic
11. Merck: 14,8545
12. CAS DataBase Reference: Sinigrin hydrate(CAS DataBase Reference)
13. NIST Chemistry Reference: Sinigrin hydrate(3952-98-5)
14. EPA Substance Registry System: Sinigrin hydrate(3952-98-5)
Safety Data
1. Hazard Codes: N/A
2. Statements: N/A
3. Safety Statements: 24/25
4. WGK Germany: 3
5. RTECS: LZ5778000
6. HazardClass: N/A
7. PackingGroup: N/A
8. Hazardous Substances Data: 3952-98-5(Hazardous Substances Data)

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3952-98-5 Usage

Uses

Used in Anticancer Applications:
Sinigrin is used as an anticancer agent due to its ability to yield isothiocyanates upon enzymatic hydrolysis. These isothiocyanates have been shown to possess anticancer activity, making Sinigrin a valuable compound in the development of cancer-fighting treatments.
Used in Pharmaceutical Research:
Sinigrin is used as a substrate to identify, differentiate, and characterize myrosinase(s)/thioglucoside glucohydrolase(s)/thioglucosidase(s). This application aids in understanding the enzymatic processes involved in the hydrolysis of glucosinolates and their subsequent biological effects.
Used in Agricultural and Food Industry:
Sinigrin is used as a reference material in procedures for the isolation and identification of glucosinolates. This is particularly important in the agricultural and food industry, where understanding the presence and properties of glucosinolates can help improve crop quality and safety.
Used in Antifungal and Antibacterial Applications:
Due to its antifungal and antibacterial properties, Sinigrin can be utilized in the development of treatments and products to combat fungal and bacterial infections. This application can be beneficial in various industries, including pharmaceuticals, agriculture, and the food industry, where controlling the growth of harmful microorganisms is crucial.

Biochem/physiol Actions

A β-D-thioglucopyranoside occurring in black mustard seeds and horseradish root. Substrate for thioglucosidase.

Check Digit Verification of cas no

The CAS Registry Mumber 3952-98-5 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,9,5 and 2 respectively; the second part has 2 digits, 9 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 3952-98:
(6*3)+(5*9)+(4*5)+(3*2)+(2*9)+(1*8)=115
115 % 10 = 5
So 3952-98-5 is a valid CAS Registry Number.

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