Diethyl 5-nitroisophthalate
TL;DR: Diethyl 5-nitroisophthalate (CAS 10560-13-1) is a chemical compound with molecular formula C12H13NO6 and molecular weight 267.07428 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
diethyl 5-nitrobenzene-1,3-dicarboxylate
Also Known As: Diethyl 5-nitroisophthalate, Diethyl5-nitroisophthalate, diethyl 5-nitro-isophthalate, diethyl 5-nitrobenzene-1,3-dicarboxylate, 1-(4-Chlorophenyl)propane-1,2-dione
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H13NO6 |
| Molecular Weight | 267.07428 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 98.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 267.07428 Da |
| Heavy Atoms | 19 |
| Complexity | 325.0 |
| SMILES | CCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC |
| InChIKey | PYBFOSCCWZPUSC-UHFFFAOYSA-N |
Chemical Property Profile of Diethyl 5-nitroisophthalate
Property Insights of Diethyl 5-nitroisophthalate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 5-nitroisophthalate. The TPSA of 98.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 5-nitroisophthalate. Following Lipinski's Rule of Five, Diethyl 5-nitroisophthalate 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
What is the CAS number of Diethyl 5-nitroisophthalate?
The CAS number of Diethyl 5-nitroisophthalate is 10560-13-1.
What is the molecular formula of Diethyl 5-nitroisophthalate?
The molecular formula of Diethyl 5-nitroisophthalate is C12H13NO6.
What is the molecular weight of Diethyl 5-nitroisophthalate?
The molecular weight of Diethyl 5-nitroisophthalate is 267.07428 g/mol.
Where can I buy Diethyl 5-nitroisophthalate?
You can request a quote for Diethyl 5-nitroisophthalate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Diethyl 5-nitroisophthalate?
Yes, CoreyChem provides custom synthesis services for Diethyl 5-nitroisophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.