RefChem:326996
TL;DR: RefChem:326996 (CAS 54112-86-6) is a chemical compound with molecular formula C21H32BrNO9 and molecular weight 521.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromopentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate
Also Known As: Benzoic acid, 3,4,5-trimethoxy-, 2-((5-bromopentyl)ethylamino)ethyl ester, oxalate, 3,4,5-Trimethoxybenzoic acid 2-((5-bromopentyl)ethylamino)ethyl ester oxalate, N-(5-Bromopentyl)-N-ethyl-N-(2-(3,4,5-trimethoxybenzoyloxy)ethyl)amine oxalate, 4-bromopentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate, 4-bromopentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium; 2-hydroxy-2-oxoacetate
| Molecular Formula | C21H32BrNO9 |
|---|---|
| Molecular Weight | 521.13 g/mol |
| LogP | 0.16 |
| Topological Polar Surface Area | 136.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 13 |
| Exact Mass | 521.12604 |
| Heavy Atoms | 32 |
| Complexity | 462.0 |
Chemical Identifiers
| CAS Number | 54112-86-6 |
|---|---|
| SMILES | CC[NH+](CCCC(C)Br)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O |
| InChIKey | JHQWBFZNLAQGIA-UHFFFAOYSA-N |
Product Overview
RefChem:326996 (CAS 54112-86-6), with molecular formula C21H32BrNO9 and molecular weight 521.13 g/mol. IUPAC: 4-bromopentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate.
Chemical Property Profile of RefChem:326996
Property Insights of RefChem:326996
The XLogP value of 0.16 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:326996. The TPSA of 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:326996. Following Lipinski's Rule of Five, RefChem:326996 has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:326996?
The CAS number of RefChem:326996 is 54112-86-6.
What is the molecular formula of RefChem:326996?
The molecular formula of RefChem:326996 is C21H32BrNO9.
What is the molecular weight of RefChem:326996?
The molecular weight of RefChem:326996 is 521.13 g/mol.
Where can I buy RefChem:326996?
You can request a quote for RefChem:326996 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:326996?
Yes, KEHONG BIO provides custom synthesis services for RefChem:326996 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.