1,4-Diacetoxy-2,3-dicyanobenzene
TL;DR: 1,4-Diacetoxy-2,3-dicyanobenzene (CAS 5465-55-4) is a chemical compound with molecular formula C12H8N2O4 and molecular weight 244.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-acetyloxy-2,3-dicyanophenyl) acetate
Also Known As: 1,4-Diacetoxy-2,3-dicyanobenzene, DADCB, 3,6-Diacetoxyphthalonitrile, 3,6-diacetoxy Phthalonitrile, (4-acetyloxy-2,3-dicyanophenyl) acetate
| Molecular Formula | C12H8N2O4 |
|---|---|
| Molecular Weight | 244.05 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 244.0484 |
| Heavy Atoms | 18 |
| Complexity | 399.0 |
Chemical Identifiers
| CAS Number | 5465-55-4 |
|---|---|
| SMILES | CC(=O)OC1=C(C(=C(C=C1)OC(=O)C)C#N)C#N |
| InChIKey | VXDCGBVAZDYTFK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-Diacetoxy-2,3-dicyanobenzene (CAS 5465-55-4), with molecular formula C12H8N2O4 and molecular weight 244.05 g/mol. IUPAC: (4-acetyloxy-2,3-dicyanophenyl) acetate.
Chemical Property Profile of 1,4-Diacetoxy-2,3-dicyanobenzene
Property Insights of 1,4-Diacetoxy-2,3-dicyanobenzene
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,4-Diacetoxy-2,3-dicyanobenzene. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,4-Diacetoxy-2,3-dicyanobenzene. Following Lipinski's Rule of Five, 1,4-Diacetoxy-2,3-dicyanobenzene has 0 hydrogen bond donor(s) and 6 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 1,4-Diacetoxy-2,3-dicyanobenzene?
The CAS number of 1,4-Diacetoxy-2,3-dicyanobenzene is 5465-55-4.
What is the molecular formula of 1,4-Diacetoxy-2,3-dicyanobenzene?
The molecular formula of 1,4-Diacetoxy-2,3-dicyanobenzene is C12H8N2O4.
What is the molecular weight of 1,4-Diacetoxy-2,3-dicyanobenzene?
The molecular weight of 1,4-Diacetoxy-2,3-dicyanobenzene is 244.05 g/mol.
Where can I buy 1,4-Diacetoxy-2,3-dicyanobenzene?
You can request a quote for 1,4-Diacetoxy-2,3-dicyanobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Diacetoxy-2,3-dicyanobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Diacetoxy-2,3-dicyanobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.