Sinigrin
TL;DR: Sinigrin (CAS 734483-82-0) is a chemical compound with molecular formula C10H16NO9S2- and molecular weight 358.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate
Also Known As: Sinigrin, SINIGRIN MONOHYDRATE, C10H16NO9S2-, [1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate, (Z)-1-Thio-beta-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate] monopotassium salt monohydrate
| Molecular Formula | C10H16NO9S2- |
|---|---|
| Molecular Weight | 358.03 g/mol |
| LogP | -2.1141 |
| Topological Polar Surface Area | 168.94 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 358.02664 |
| Heavy Atoms | 22 |
| Complexity | 506.52658 |
Chemical Identifiers
| CAS Number | 734483-82-0 |
|---|---|
| SMILES | C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O |
Product Overview
Sinigrin (CAS 734483-82-0), with molecular formula C10H16NO9S2- and molecular weight 358.03 g/mol. IUPAC: [1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate.
Chemical Property Profile of Sinigrin
Property Insights of Sinigrin
The XLogP value of -2.1141 indicates that Sinigrin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 168.94 Ų indicates high polarity, suggesting Sinigrin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Sinigrin has 4 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Sinigrin?
The CAS number of Sinigrin is 734483-82-0.
What is the molecular formula of Sinigrin?
The molecular formula of Sinigrin is C10H16NO9S2-.
What is the molecular weight of Sinigrin?
The molecular weight of Sinigrin is 358.03 g/mol.
Where can I buy Sinigrin?
You can request a quote for Sinigrin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sinigrin?
Yes, KEHONG BIO provides custom synthesis services for Sinigrin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.