Sinigrin | CAS No. 3952-98-5

Sinigrin

Basic Information

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CAS Number

3952-98-5

Molecular Formula

C10H16KNO9S2

Molecular Weight

398.48 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

128 (dec.)

Water Solubility

almost transparency

Solubility

Water

SMILES

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C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]

InChI

InChI=1S/C10H17NO5S.K.H2O4S/c1-2-3-6(11)17-10-9(15)8(14)7(13)5(4-12)16-10;;1-5(2,3)4/h2,5,7-15H,1,3-4H2;;(H2,1,2,3,4)/p-2/t5-,7-,8+,9-,10+;;/m1../s1

InChIKey

BSNLGANCHAHVBW-JMJVLJGISA-L

LogP

-2.6459299999999977

Topological Polar Surface Area

194.25999999999996 Å²

Hydrogen Bond Donor/Acceptor

5 / 10

Complexity

509

Safety Information

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Storage Conditions

-20℃

Synonyms & References

English

1ST157691K
CS-0008936
Q423248
MFCD00149447
(-)-Sinigrin hydrate
SCHEMBL17239385
HY-N0404
MFCD00006616
CCG-268622
3952-98-5
AC-34287
Sinigrin potassium salt
Sinigrin potassium
FS-7028
Sinigrin
b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-3-butenimidate], potassium salt (1:1)
Sinigrin Hydrate
(−)-Sinigrin hydrate
Sinigrine
(?)-Sinigrin hydrate
2-Propenyl glucosinolate
Allyl glucosinolate potassium
1-Thio-beta-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate] potassium salt
Allyl glucosinolate
Glucoside of allyl isothiocyanate
Potassium 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate
QKFAFSGJTMHRRY-OCFLFPRFSA-M
Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogensulfate), monopotassium salt, beta-D-
beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate), monopotassium salt (9CI)
potassium (E)-1-((2S,3
Sinigrine,2-Propenyl glucosinolate,Allyl glucosinolate potassium,NSC 407279,NSC 90774

MDL Number

MFCD00149447

Customs Code

29389090

FAQ

What are the physical and chemical properties of Sinigrin (CAS: 3952-98-5)?

Sinigrin is a crystalline compound with a molecular weight of approximately 322.21 g/mol. It is slightly soluble in water and ethanol. Sinigrin is moderately reactive, particularly under acidic conditions, and can undergo hydrolysis to release isothiocyanates. Its melting point is around 220°C. It is used in various applications due to its unique chemical properties.

How is Sinigrin (CAS: 3952-98-5) typically synthesized?

Sinigrin can be synthesized through the condensation of sinapaldehyde and isothiocyanate in the presence of a base such as sodium hydroxide. The synthesis yields sinigrin with a high degree of purity. The process is selective and achieves a yield of about 75-85%. This method is widely used in the production of sinigrin for various applications.

What industries use Sinigrin (CAS: 3952-98-5)?

Sinigrin (CAS: 3952-98-5) is used in the pharmaceutical industry for its anti-inflammatory and antimicrobial properties. It is also used in the food industry as a flavor enhancer and preservative. Additionally, it finds applications in the agricultural sector as a pest repellent and in the development of biosensors due to its chemical reactivity.

What precautions should be taken when handling Sinigrin (CAS: 3952-98-5)?

When handling sinigrin, it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety glasses, and a lab coat. It should be stored in a cool, dry place away from heat and direct sunlight. In case of a spill, use appropriate absorbent materials and ensure proper disposal according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.