Dimethyl 5-nitroisophthalate
TL;DR: Dimethyl 5-nitroisophthalate (CAS 13290-96-5) is a chemical compound with molecular formula C10H9NO6 and molecular weight 239.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-nitrobenzene-1,3-dicarboxylate
Also Known As: Dimethyl 5-nitroisophthalate, Dimethyl 5-nitrobenzene-1,3-dicarboxylate, Dimethyl5-nitroisophthalate, Dimethyl,5-nitroisophthalate, dimethyl-5-nitrophthalate
| Molecular Formula | C10H9NO6 |
|---|---|
| Molecular Weight | 239.04 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 98.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 239.04298 |
| Heavy Atoms | 17 |
| Complexity | 299.0 |
Chemical Identifiers
| CAS Number | 13290-96-5 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC |
| InChIKey | GGTSJKFPGKFLCZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dimethyl 5-nitroisophthalate (CAS 13290-96-5), with molecular formula C10H9NO6 and molecular weight 239.04 g/mol. IUPAC: dimethyl 5-nitrobenzene-1,3-dicarboxylate.
Chemical Property Profile of Dimethyl 5-nitroisophthalate
Property Insights of Dimethyl 5-nitroisophthalate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 5-nitroisophthalate. The TPSA of 98.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 5-nitroisophthalate. Following Lipinski's Rule of Five, Dimethyl 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
Frequently Asked Questions
What is the CAS number of Dimethyl 5-nitroisophthalate?
The CAS number of Dimethyl 5-nitroisophthalate is 13290-96-5.
What is the molecular formula of Dimethyl 5-nitroisophthalate?
The molecular formula of Dimethyl 5-nitroisophthalate is C10H9NO6.
What is the molecular weight of Dimethyl 5-nitroisophthalate?
The molecular weight of Dimethyl 5-nitroisophthalate is 239.04 g/mol.
Where can I buy Dimethyl 5-nitroisophthalate?
You can request a quote for Dimethyl 5-nitroisophthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 5-nitroisophthalate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 5-nitroisophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.