Diethyl squarate
TL;DR: Diethyl squarate (CAS 5231-87-8) is a chemical compound with molecular formula C8H10O4 and molecular weight 170.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-diethoxycyclobut-3-ene-1,2-dione
Also Known As: Diethyl squarate, 3,4-Diethoxy-3-cyclobutene-1,2-dione, 3,4-diethoxycyclobut-3-ene-1,2-dione, Squaric acid diethyl ester, Diethylsquarate
| Molecular Formula | C8H10O4 |
|---|---|
| Molecular Weight | 170.06 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 170.0579 |
| Heavy Atoms | 12 |
| Complexity | 226.0 |
Chemical Identifiers
| CAS Number | 5231-87-8 |
|---|---|
| SMILES | CCOC1=C(C(=O)C1=O)OCC |
| InChIKey | DFSFLZCLKYZYRD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl squarate (CAS 5231-87-8), with molecular formula C8H10O4 and molecular weight 170.06 g/mol. IUPAC: 3,4-diethoxycyclobut-3-ene-1,2-dione.
Chemical Property Profile of Diethyl squarate
Property Insights of Diethyl squarate
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl squarate. With a topological polar surface area (TPSA) of 52.6 Ų, Diethyl squarate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl squarate has 0 hydrogen bond donor(s) and 4 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 Diethyl squarate?
The CAS number of Diethyl squarate is 5231-87-8.
What is the molecular formula of Diethyl squarate?
The molecular formula of Diethyl squarate is C8H10O4.
What is the molecular weight of Diethyl squarate?
The molecular weight of Diethyl squarate is 170.06 g/mol.
Where can I buy Diethyl squarate?
You can request a quote for Diethyl squarate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl squarate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl squarate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.