Hemicholinium 3-bromo mustard
TL;DR: Hemicholinium 3-bromo mustard (CAS 79868-97-6) is a chemical compound with molecular formula C24H32Br2Cl2N2O4 and molecular weight 640.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-bromoethyl)-2-[4-[4-[4-(2-bromoethyl)-2-hydroxymorpholin-2-yl]phenyl]phenyl]morpholin-2-ol;dihydrochloride
Also Known As: HC3-Brm, Hemicholinium 3-bromo mustard, 9-Undecenoic acid,11-oxo, 2-Morpholinol, 2,2'-(1,1'-biphenyl)-4,4'-diylbis(4-(2-bromoethyl)-, dihydrochloride, 2,2'-([1,1'-biphenyl]-4,4'-diyl)bis(4-(2-bromoethyl)morpholin-2-ol) dihydrochloride
| Molecular Formula | C24H32Br2Cl2N2O4 |
|---|---|
| Molecular Weight | 640.01 g/mol |
| LogP | 3.9416 |
| Topological Polar Surface Area | 65.4 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 640.0106 |
| Heavy Atoms | 34 |
| Complexity | 536.0 |
Chemical Identifiers
| CAS Number | 79868-97-6 |
|---|---|
| SMILES | C1COC(CN1CCBr)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CN(CCO4)CCBr)O)O.Cl.Cl |
| InChIKey | FLJGVVTUAVOYIE-UHFFFAOYSA-N |
Product Overview
Hemicholinium 3-bromo mustard (CAS 79868-97-6), with molecular formula C24H32Br2Cl2N2O4 and molecular weight 640.01 g/mol. IUPAC: 4-(2-bromoethyl)-2-[4-[4-[4-(2-bromoethyl)-2-hydroxymorpholin-2-yl]phenyl]phenyl]morpholin-2-ol;dihydrochloride.
Chemical Property Profile of Hemicholinium 3-bromo mustard
Property Insights of Hemicholinium 3-bromo mustard
The XLogP value of 3.9416 indicates that Hemicholinium 3-bromo mustard is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 65.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Hemicholinium 3-bromo mustard. Following Lipinski's Rule of Five, Hemicholinium 3-bromo mustard has 4 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Hemicholinium 3-bromo mustard?
The CAS number of Hemicholinium 3-bromo mustard is 79868-97-6.
What is the molecular formula of Hemicholinium 3-bromo mustard?
The molecular formula of Hemicholinium 3-bromo mustard is C24H32Br2Cl2N2O4.
What is the molecular weight of Hemicholinium 3-bromo mustard?
The molecular weight of Hemicholinium 3-bromo mustard is 640.01 g/mol.
Where can I buy Hemicholinium 3-bromo mustard?
You can request a quote for Hemicholinium 3-bromo mustard directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hemicholinium 3-bromo mustard?
Yes, KEHONG BIO provides custom synthesis services for Hemicholinium 3-bromo mustard and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.