5-dicarboxylic acid diethyl ester
TL;DR: 5-dicarboxylic acid diethyl ester (CAS 130997-48-7) is a chemical compound with molecular formula C15H12F3N3O2S2 and molecular weight 387.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-pyridin-2-ylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Also Known As: 5-dicarboxylic acid diethyl ester, (RS)-2-Imino-3-(2-(2-pyridylsulphinyl)ethyl)-6-trifluoromethoxybenzothiazoline, (+-)-3-(2-(2-Pyridinylsulfinyl)ethyl)-6-(trifluoromethoxy)-2(3H)-benzothiazolimine, 2(3H)-Benzothiazolimine, 3-(2-(2-pyridinylsulfinyl)ethyl)-6-(trifluoromethoxy)-, (+-)-, 2(3H)-Benzothiazolimine,3-[2-(2-pyridinylsulfinyl)ethyl]-6-(trifluoromethoxy)-
| Molecular Formula | C15H12F3N3O2S2 |
|---|---|
| Molecular Weight | 387.03 g/mol |
| LogP | 3.28367 |
| Topological Polar Surface Area | 67.97 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 387.03232 |
| Heavy Atoms | 25 |
| Complexity | 967.5523 |
Chemical Identifiers
| CAS Number | 130997-48-7 |
|---|---|
| SMILES | C1=CC=NC(=C1)S(=O)CCN2C3=C(C=C(C=C3)OC(F)(F)F)SC2=N |
Product Overview
5-dicarboxylic acid diethyl ester (CAS 130997-48-7), with molecular formula C15H12F3N3O2S2 and molecular weight 387.03 g/mol. IUPAC: 3-(2-pyridin-2-ylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
Chemical Property Profile of 5-dicarboxylic acid diethyl ester
Property Insights of 5-dicarboxylic acid diethyl ester
The XLogP value of 3.28367 indicates that 5-dicarboxylic acid diethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.97 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-dicarboxylic acid diethyl ester. Following Lipinski's Rule of Five, 5-dicarboxylic acid diethyl ester 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 5-dicarboxylic acid diethyl ester?
The CAS number of 5-dicarboxylic acid diethyl ester is 130997-48-7.
What is the molecular formula of 5-dicarboxylic acid diethyl ester?
The molecular formula of 5-dicarboxylic acid diethyl ester is C15H12F3N3O2S2.
What is the molecular weight of 5-dicarboxylic acid diethyl ester?
The molecular weight of 5-dicarboxylic acid diethyl ester is 387.03 g/mol.
Where can I buy 5-dicarboxylic acid diethyl ester?
You can request a quote for 5-dicarboxylic acid diethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-dicarboxylic acid diethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 5-dicarboxylic acid diethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.