Glucobrassicin
TL;DR: Glucobrassicin (CAS 143231-38-3) is a chemical compound with molecular formula C16H20N2O9S2 and molecular weight 448.06 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-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
Also Known As: Glucobrassicin, indolylmethyl glucosinolate, 3-Indolylmethylglucosinolate, Indolylmethylglucosinolate, 3-Indolylmethyl glucosinolate
| Molecular Formula | C16H20N2O9S2 |
|---|---|
| Molecular Weight | 448.06 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 216.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 448.06104 |
| Heavy Atoms | 29 |
| Complexity | 686.0 |
Chemical Identifiers
| CAS Number | 143231-38-3 |
|---|---|
| SMILES | C1=CC=C2C(=C1)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 | DNDNWOWHUWNBCK-JZYAIQKZSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Glucobrassicin (CAS 143231-38-3), with molecular formula C16H20N2O9S2 and molecular weight 448.06 g/mol. IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate.
Chemical Property Profile of Glucobrassicin
Property Insights of Glucobrassicin
The XLogP value of -0.1 indicates that Glucobrassicin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 216.0 Ų indicates high polarity, suggesting Glucobrassicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Glucobrassicin has 6 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 Glucobrassicin?
The CAS number of Glucobrassicin is 143231-38-3.
What is the molecular formula of Glucobrassicin?
The molecular formula of Glucobrassicin is C16H20N2O9S2.
What is the molecular weight of Glucobrassicin?
The molecular weight of Glucobrassicin is 448.06 g/mol.
Where can I buy Glucobrassicin?
You can request a quote for Glucobrassicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Glucobrassicin?
Yes, KEHONG BIO provides custom synthesis services for Glucobrassicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.