4-Hydroxyglucobrassicin
TL;DR: 4-Hydroxyglucobrassicin (CAS 83327-20-2) is a chemical compound with molecular formula C16H20N2O10S2 and molecular weight 464.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
Also Known As: 4-Hydroxyglucobrassicin, 4-Ohimg, 4-Hydroxy-3-indolylmethylglucosinolate, 4-Hydroxy-3-indolylmethylglucosinate, 4-hydroxyindol-3-ylmethylglucosinolate
| Molecular Formula | C16H20N2O10S2 |
|---|---|
| Molecular Weight | 464.06 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 236.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 7 |
| Exact Mass | 464.05594 |
| Heavy Atoms | 30 |
| Complexity | 717.0 |
Chemical Identifiers
| CAS Number | 83327-20-2 |
|---|---|
| SMILES | C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChIKey | CSMYCLLHRFFFLG-IRHMCKRBSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Hydroxyglucobrassicin (CAS 83327-20-2), with molecular formula C16H20N2O10S2 and molecular weight 464.06 g/mol. IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate.
Chemical Property Profile of 4-Hydroxyglucobrassicin
Property Insights of 4-Hydroxyglucobrassicin
The XLogP value of -0.4 indicates that 4-Hydroxyglucobrassicin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 236.0 Ų indicates high polarity, suggesting 4-Hydroxyglucobrassicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Hydroxyglucobrassicin has 7 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Hydroxyglucobrassicin?
The CAS number of 4-Hydroxyglucobrassicin is 83327-20-2.
What is the molecular formula of 4-Hydroxyglucobrassicin?
The molecular formula of 4-Hydroxyglucobrassicin is C16H20N2O10S2.
What is the molecular weight of 4-Hydroxyglucobrassicin?
The molecular weight of 4-Hydroxyglucobrassicin is 464.06 g/mol.
Where can I buy 4-Hydroxyglucobrassicin?
You can request a quote for 4-Hydroxyglucobrassicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Hydroxyglucobrassicin?
Yes, KEHONG BIO provides custom synthesis services for 4-Hydroxyglucobrassicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.