Sinigrin monohydrate supplier

Name
Sinigrin monohydrate
EINECS
CAS No. 64550-88-5
Density
Solubility freely soluble in water
Melting Point 128 °C(lit.)
Formula C₁₀H₁₈KNO₁₀S₂
Boiling Point
Molecular Weight 415.48
Flash Point
Transport Information
Appearance white fine crystalline powder
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms POTASSIUM MYRONATE MONOHYDRATE;MYDRONATE POTASSIUM MONOHYDRATE;SINOGROSIDE MONOHYDRATE;(-)-SINIGRIN, MONOHYDRATE;SINIGRIN MONOHYDRATE;SINIGROSIDE;Sinigrin monohydrate, from horseradish, 98%;Sinigrin, monohydrate, from horseradish 98%
PSA 211.85000
LogP -1.09760

Sinigrin monohydrate Specification

The Sinigrin monohydrate, with the CAS registry number 64550-88-5, is also known as Potassium 1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-β-D-glucopyranose hydrate (1:1:1). This chemical's molecular formula is C₁₀H₁₈KNO₁₀S₂ and molecular weight is 415.48. Its systematic name is called potassium 1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-β-D-glucopyranose hydrate. This chemical is white fine crystalline powder. When you are using this chemical, please be cautious about it, you should avoid contacting it with skin and eyes. You should keep its container tightly sealed and store in a cool, dry place.

Physical properties of Sinigrin monohydrate: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.45; (4)ACD/LogD (pH 7.4): -2.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 155.79 Å².

You can still convert the following datas into molecular structure:
(1)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.O
(2)InChI: InChI=1/C10H17NO9S2.K.H2O/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);;1H2/q;+1;/p-1/b11-6-;;/t5-,7-,8+,9-,10+;;/m1../s1
(3)InChIKey: IUBVMJHASFBYGW-XIKXUHEUBT

Product Name

Sinigrin monohydrate

Sinigrin monohydrate Specification

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