Quinuclidinyl-2-thienyl-4-bromobenzilate
TL;DR: Quinuclidinyl-2-thienyl-4-bromobenzilate (CAS 134637-07-3) is a chemical compound with molecular formula C19H20BrNO3S and molecular weight 421.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-azabicyclo[2.2.2]octan-3-yl 2-(4-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate
Also Known As: 2-Thienyl-4-Br-QNB, Quinuclidinyl-2-thienyl-4-bromobenzilate, 1-azabicyclo[2.2.2]octan-3-yl 2-(4-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate, 1-Azabicyclo(2.2.2)oct-3-yl alpha-(4-bromophenyl)-alpha-hydroxy-2-thiopheneacetate, (4-Bromo-phenyl)-hydroxy-thiophen-2-yl-acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester
| Molecular Formula | C19H20BrNO3S |
|---|---|
| Molecular Weight | 421.03 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 78.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 421.03473 |
| Heavy Atoms | 25 |
| Complexity | 491.0 |
Chemical Identifiers
| CAS Number | 134637-07-3 |
|---|---|
| SMILES | C1CN2CCC1C(C2)OC(=O)C(C3=CC=C(C=C3)Br)(C4=CC=CS4)O |
| InChIKey | JCEPJUVHFGPVHP-UHFFFAOYSA-N |
Product Overview
Quinuclidinyl-2-thienyl-4-bromobenzilate (CAS 134637-07-3), with molecular formula C19H20BrNO3S and molecular weight 421.03 g/mol. IUPAC: 1-azabicyclo[2.2.2]octan-3-yl 2-(4-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate.
Chemical Property Profile of Quinuclidinyl-2-thienyl-4-bromobenzilate
Property Insights of Quinuclidinyl-2-thienyl-4-bromobenzilate
The XLogP value of 3.7 indicates that Quinuclidinyl-2-thienyl-4-bromobenzilate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Quinuclidinyl-2-thienyl-4-bromobenzilate. Following Lipinski's Rule of Five, Quinuclidinyl-2-thienyl-4-bromobenzilate has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Quinuclidinyl-2-thienyl-4-bromobenzilate?
The CAS number of Quinuclidinyl-2-thienyl-4-bromobenzilate is 134637-07-3.
What is the molecular formula of Quinuclidinyl-2-thienyl-4-bromobenzilate?
The molecular formula of Quinuclidinyl-2-thienyl-4-bromobenzilate is C19H20BrNO3S.
What is the molecular weight of Quinuclidinyl-2-thienyl-4-bromobenzilate?
The molecular weight of Quinuclidinyl-2-thienyl-4-bromobenzilate is 421.03 g/mol.
Where can I buy Quinuclidinyl-2-thienyl-4-bromobenzilate?
You can request a quote for Quinuclidinyl-2-thienyl-4-bromobenzilate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Quinuclidinyl-2-thienyl-4-bromobenzilate?
Yes, KEHONG BIO provides custom synthesis services for Quinuclidinyl-2-thienyl-4-bromobenzilate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.