Ethyl 4-methyl-3,5-dinitrobenzoate
TL;DR: Ethyl 4-methyl-3,5-dinitrobenzoate (CAS 61329-35-9) is a chemical compound with molecular formula C10H10N2O6 and molecular weight 254.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-methyl-3,5-dinitrobenzoate
Also Known As: ethyl 4-methyl-3,5-dinitrobenzoate, 4-Methyl-3,5-dinitro-benzoic acid ethyl ester, ethyl 4-methyl-3,5-dinitro-benzoate, 3,5-Dinitro-p-toluylsaeure-ethylester, 4-Methyl-3,5-dinitrobenzoic acid ethyl ester
| Molecular Formula | C10H10N2O6 |
|---|---|
| Molecular Weight | 254.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 254.05388 |
| Heavy Atoms | 18 |
| Complexity | 323.0 |
Chemical Identifiers
| CAS Number | 61329-35-9 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])C)[N+](=O)[O-] |
| InChIKey | PSWSYSXZAYFPQB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4-methyl-3,5-dinitrobenzoate (CAS 61329-35-9), with molecular formula C10H10N2O6 and molecular weight 254.05 g/mol. IUPAC: ethyl 4-methyl-3,5-dinitrobenzoate.
Chemical Property Profile of Ethyl 4-methyl-3,5-dinitrobenzoate
Property Insights of Ethyl 4-methyl-3,5-dinitrobenzoate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-methyl-3,5-dinitrobenzoate. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-methyl-3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Ethyl 4-methyl-3,5-dinitrobenzoate 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 Ethyl 4-methyl-3,5-dinitrobenzoate?
The CAS number of Ethyl 4-methyl-3,5-dinitrobenzoate is 61329-35-9.
What is the molecular formula of Ethyl 4-methyl-3,5-dinitrobenzoate?
The molecular formula of Ethyl 4-methyl-3,5-dinitrobenzoate is C10H10N2O6.
What is the molecular weight of Ethyl 4-methyl-3,5-dinitrobenzoate?
The molecular weight of Ethyl 4-methyl-3,5-dinitrobenzoate is 254.05 g/mol.
Where can I buy Ethyl 4-methyl-3,5-dinitrobenzoate?
You can request a quote for Ethyl 4-methyl-3,5-dinitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-methyl-3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-methyl-3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.