(3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate
TL;DR: (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate (CAS 81758-54-5) is a chemical compound with molecular formula C13H10O4 and molecular weight 230.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,4-dioxo-2-phenylcyclobuten-1-yl)methyl acetate
Also Known As: (3,4-dioxo-2-phenylcyclobuten-1-yl)methyl acetate, (3,4-DIOXO-2-PHENYLCYCLOBUT-1-EN-1-YL)METHYL ACETATE, 3-CYCLOBUTENE-1,2-DIONE,3-[(ACETYLOXY)METHYL]-4-PHENYL-
| Molecular Formula | C13H10O4 |
|---|---|
| Molecular Weight | 230.06 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 60.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 230.0579 |
| Heavy Atoms | 17 |
| Complexity | 400.0 |
Chemical Identifiers
| CAS Number | 81758-54-5 |
|---|---|
| SMILES | CC(=O)OCC1=C(C(=O)C1=O)C2=CC=CC=C2 |
| InChIKey | MQXZSRNYAQPRAH-UHFFFAOYSA-N |
Product Overview
(3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate (CAS 81758-54-5), with molecular formula C13H10O4 and molecular weight 230.06 g/mol. IUPAC: (3,4-dioxo-2-phenylcyclobuten-1-yl)methyl acetate.
Chemical Property Profile of (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate
Property Insights of (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate. The TPSA of 60.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate. Following Lipinski's Rule of Five, (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate 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 (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate?
The CAS number of (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate is 81758-54-5.
What is the molecular formula of (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate?
The molecular formula of (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate is C13H10O4.
What is the molecular weight of (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate?
The molecular weight of (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate is 230.06 g/mol.
Where can I buy (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate?
You can request a quote for (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate?
Yes, KEHONG BIO provides custom synthesis services for (3,4-Dioxo-2-phenylcyclobuten-1-yl)methyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.