5H-1,4-Benzodioxepin-2,5(3H)-dione
TL;DR: 5H-1,4-Benzodioxepin-2,5(3H)-dione (CAS 113511-19-6) is a chemical compound with molecular formula C9H6O4 and molecular weight 178.02661 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,4-benzodioxepine-2,5-dione
Also Known As: 1,4-benzodioxepine-2,5-dione, [1,4]benzodioxepine-2,5-dione, 5H-1,4-Benzodioxepin-2,5(3H)-dione, 1,4-benzodioxepine-2,5-quinone, 1,4-Benzodioxepin-2,5-(3H)-dione
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H6O4 |
| Molecular Weight | 178.02661 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 178.02661 Da |
| Heavy Atoms | 13 |
| Complexity | 236.0 |
| SMILES | C1C(=O)OC2=CC=CC=C2C(=O)O1 |
| InChIKey | XPBNYJHBULNBEO-UHFFFAOYSA-N |
Chemical Property Profile of 5H-1,4-Benzodioxepin-2,5(3H)-dione
Property Insights of 5H-1,4-Benzodioxepin-2,5(3H)-dione
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5H-1,4-Benzodioxepin-2,5(3H)-dione. With a topological polar surface area (TPSA) of 52.6 Ų, 5H-1,4-Benzodioxepin-2,5(3H)-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5H-1,4-Benzodioxepin-2,5(3H)-dione 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
What is the CAS number of 5H-1,4-Benzodioxepin-2,5(3H)-dione?
The CAS number of 5H-1,4-Benzodioxepin-2,5(3H)-dione is 113511-19-6.
What is the molecular formula of 5H-1,4-Benzodioxepin-2,5(3H)-dione?
The molecular formula of 5H-1,4-Benzodioxepin-2,5(3H)-dione is C9H6O4.
What is the molecular weight of 5H-1,4-Benzodioxepin-2,5(3H)-dione?
The molecular weight of 5H-1,4-Benzodioxepin-2,5(3H)-dione is 178.02661 g/mol.
Where can I buy 5H-1,4-Benzodioxepin-2,5(3H)-dione?
You can request a quote for 5H-1,4-Benzodioxepin-2,5(3H)-dione directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5H-1,4-Benzodioxepin-2,5(3H)-dione?
Yes, CoreyChem provides custom synthesis services for 5H-1,4-Benzodioxepin-2,5(3H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.