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64550-88-5

Basic Information
CAS No.: 64550-88-5
Name: Sinigrin monohydrate
Molecular Structure:
Molecular Structure of 64550-88-5 (Sinigrin monohydrate)
Formula: C10H18KNO10S2
Molecular Weight: 415.48
Synonyms: POTASSIUM MYRONATE MONOHYDRATE;MYDRONATE POTASSIUM MONOHYDRATE;SINOGROSIDE MONOHYDRATE;(-)-SINIGRIN, MONOHYDRATE;SINIGRIN MONOHYDRATE;SINIGROSIDE;Sinigrin monohydrate, from horseradish, 98%;Sinigrin, monohydrate, from horseradish 98%
Melting Point: 128 °C(lit.)
Solubility: freely soluble in water
Appearance: white fine crystalline powder
Safety: 24/25
PSA: 211.85000
LogP: -1.09760
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    SINIGRIN MONOHYDRATE Basic information Product Name: SINIGRIN MONOHYDRATE Synonyms: POTASSIUM MYRONATE MONOHYDRATE;MYDRONATE POTASSIUM MONOHYDRATE;SINOGROSIDE MONOH

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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