Methoxycarbonyl-1,4-benzoquinone
TL;DR: Methoxycarbonyl-1,4-benzoquinone (CAS 3958-79-0) is a chemical compound with molecular formula C8H6O4 and molecular weight 166.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate
Also Known As: methoxycarbonyl-1,4-benzoquinone, 2,5-Dioxobenzoicacidmethylester, 2,5-Dioxobenzoic acid methyl ester, methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate, methyl 3,6-dioxocyclohexa-1,4-dienecarboxylate
| Molecular Formula | C8H6O4 |
|---|---|
| Molecular Weight | 166.03 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 60.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 166.02661 |
| Heavy Atoms | 12 |
| Complexity | 309.0 |
Chemical Identifiers
| CAS Number | 3958-79-0 |
|---|---|
| SMILES | COC(=O)C1=CC(=O)C=CC1=O |
| InChIKey | LSFYMYHEOPWITI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methoxycarbonyl-1,4-benzoquinone (CAS 3958-79-0), with molecular formula C8H6O4 and molecular weight 166.03 g/mol. IUPAC: methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
Chemical Property Profile of Methoxycarbonyl-1,4-benzoquinone
Property Insights of Methoxycarbonyl-1,4-benzoquinone
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methoxycarbonyl-1,4-benzoquinone. The TPSA of 60.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Methoxycarbonyl-1,4-benzoquinone. Following Lipinski's Rule of Five, Methoxycarbonyl-1,4-benzoquinone 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 Methoxycarbonyl-1,4-benzoquinone?
The CAS number of Methoxycarbonyl-1,4-benzoquinone is 3958-79-0.
What is the molecular formula of Methoxycarbonyl-1,4-benzoquinone?
The molecular formula of Methoxycarbonyl-1,4-benzoquinone is C8H6O4.
What is the molecular weight of Methoxycarbonyl-1,4-benzoquinone?
The molecular weight of Methoxycarbonyl-1,4-benzoquinone is 166.03 g/mol.
Where can I buy Methoxycarbonyl-1,4-benzoquinone?
You can request a quote for Methoxycarbonyl-1,4-benzoquinone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methoxycarbonyl-1,4-benzoquinone?
Yes, KEHONG BIO provides custom synthesis services for Methoxycarbonyl-1,4-benzoquinone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.