Arctigenin mustard
TL;DR: Arctigenin mustard (CAS 26788-57-8) is a chemical compound with molecular formula C25H33Cl2NO6 and molecular weight 513.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4R)-3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride
Also Known As: Arctigenin mustard, Chloroethylmethylaminomethyl-arctigenin, 3-(5-(((2-Chloroethyl)methylamino)methyl)vanillyl)dihydro-4-veratryl-2(3H)-furanone HCl, 2(3H)-Furanone, 3-((3-(((2-chloroethyl)methylamino)methyl)-4-hydroxy-5-methoxyphenyl)methyl)-4-((3,4-dimethoxyphenyl)methyl)dihydro-, hydrochloride, (3R-trans)-, 2(3H)-Furanone, 3-(5-(((2-chloroethyl)methylamine)methyl)vanillyl)dihydro-4-veratryl-, hydrochloride
| Molecular Formula | C25H33Cl2NO6 |
|---|---|
| Molecular Weight | 513.17 g/mol |
| LogP | 4.0848 |
| Topological Polar Surface Area | 77.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Exact Mass | 513.1685 |
| Heavy Atoms | 34 |
| Complexity | 609.0 |
Chemical Identifiers
| CAS Number | 26788-57-8 |
|---|---|
| SMILES | CN(CCCl)CC1=C(C(=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)OC)OC)OC)O.Cl |
| InChIKey | RIGQMIXEZUDZAQ-CMXBXVFLSA-N |
Product Overview
Arctigenin mustard (CAS 26788-57-8), with molecular formula C25H33Cl2NO6 and molecular weight 513.17 g/mol. IUPAC: (3R,4R)-3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride.
Chemical Property Profile of Arctigenin mustard
Property Insights of Arctigenin mustard
The XLogP value of 4.0848 indicates that Arctigenin mustard is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Arctigenin mustard. Following Lipinski's Rule of Five, Arctigenin mustard has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Arctigenin mustard?
The CAS number of Arctigenin mustard is 26788-57-8.
What is the molecular formula of Arctigenin mustard?
The molecular formula of Arctigenin mustard is C25H33Cl2NO6.
What is the molecular weight of Arctigenin mustard?
The molecular weight of Arctigenin mustard is 513.17 g/mol.
Where can I buy Arctigenin mustard?
You can request a quote for Arctigenin mustard directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Arctigenin mustard?
Yes, KEHONG BIO provides custom synthesis services for Arctigenin mustard and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.