Diethyl 4-nitrophthalate
TL;DR: Diethyl 4-nitrophthalate (CAS 2058-59-5) is a chemical compound with molecular formula C12H13NO6 and molecular weight 267.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 4-nitrobenzene-1,2-dicarboxylate
Also Known As: diethyl 4-nitrophthalate, diethyl 4-nitrobenzene-1,2-dicarboxylate, 4-nitrodiethylphthalate, Diethyl 5-nitroisophthalate, 4-Nitrophthalic acid diethyl ester
| Molecular Formula | C12H13NO6 |
|---|---|
| Molecular Weight | 267.07 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 98.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 267.07428 |
| Heavy Atoms | 19 |
| Complexity | 351.0 |
Chemical Identifiers
| CAS Number | 2058-59-5 |
|---|---|
| SMILES | CCOC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC |
| InChIKey | PHULZILVTOTTJK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl 4-nitrophthalate (CAS 2058-59-5), with molecular formula C12H13NO6 and molecular weight 267.07 g/mol. IUPAC: diethyl 4-nitrobenzene-1,2-dicarboxylate.
Chemical Property Profile of Diethyl 4-nitrophthalate
Property Insights of Diethyl 4-nitrophthalate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 4-nitrophthalate. The TPSA of 98.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 4-nitrophthalate. Following Lipinski's Rule of Five, Diethyl 4-nitrophthalate 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 Diethyl 4-nitrophthalate?
The CAS number of Diethyl 4-nitrophthalate is 2058-59-5.
What is the molecular formula of Diethyl 4-nitrophthalate?
The molecular formula of Diethyl 4-nitrophthalate is C12H13NO6.
What is the molecular weight of Diethyl 4-nitrophthalate?
The molecular weight of Diethyl 4-nitrophthalate is 267.07 g/mol.
Where can I buy Diethyl 4-nitrophthalate?
You can request a quote for Diethyl 4-nitrophthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 4-nitrophthalate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 4-nitrophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.