Neoglucobrassicin
TL;DR: Neoglucobrassicin (CAS 5187-84-8) is a chemical compound with molecular formula C17H22N2O10S2 and molecular weight 478.07 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-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
Also Known As: Neoglucobrassicin, nGBS cpd, MIMG, 1-Methoxy-3-indolylmethylglucosinolate, 1-Methoxy-3-indolylmethyl glucosinolate
| Molecular Formula | C17H22N2O10S2 |
|---|---|
| Molecular Weight | 478.07 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 214.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Exact Mass | 478.0716 |
| Heavy Atoms | 31 |
| Complexity | 733.0 |
Chemical Identifiers
| CAS Number | 5187-84-8 |
|---|---|
| SMILES | CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChIKey | PKKMITFKYRCCOL-CMZRPVNOSA-N |
Product Overview
Neoglucobrassicin (CAS 5187-84-8), with molecular formula C17H22N2O10S2 and molecular weight 478.07 g/mol. IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate.
Chemical Property Profile of Neoglucobrassicin
Property Insights of Neoglucobrassicin
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Neoglucobrassicin. The TPSA of 214.0 Ų indicates high polarity, suggesting Neoglucobrassicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Neoglucobrassicin has 5 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 Neoglucobrassicin?
The CAS number of Neoglucobrassicin is 5187-84-8.
What is the molecular formula of Neoglucobrassicin?
The molecular formula of Neoglucobrassicin is C17H22N2O10S2.
What is the molecular weight of Neoglucobrassicin?
The molecular weight of Neoglucobrassicin is 478.07 g/mol.
Where can I buy Neoglucobrassicin?
You can request a quote for Neoglucobrassicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Neoglucobrassicin?
Yes, KEHONG BIO provides custom synthesis services for Neoglucobrassicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.