1,1-Dimethylethyl 3,5-dinitrobenzoate
TL;DR: 1,1-Dimethylethyl 3,5-dinitrobenzoate (CAS 5924-27-6) is a chemical compound with molecular formula C11H12N2O6 and molecular weight 268.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 3,5-dinitrobenzoate
Also Known As: tert-butyl 3,5-dinitrobenzoate, 3,5-dinitro-benzoic acid tert-butyl ester, t-butyl 3,5-dinitrobenzoate, tert-Butyl3,5-dinitrobenzoate, 1,1-Dimethylethyl 3,5-dinitrobenzoate
| Molecular Formula | C11H12N2O6 |
|---|---|
| Molecular Weight | 268.07 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 268.06955 |
| Heavy Atoms | 19 |
| Complexity | 356.0 |
Chemical Identifiers
| CAS Number | 5924-27-6 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | JETCTPYQTQUQPA-UHFFFAOYSA-N |
Product Overview
1,1-Dimethylethyl 3,5-dinitrobenzoate (CAS 5924-27-6), with molecular formula C11H12N2O6 and molecular weight 268.07 g/mol. IUPAC: tert-butyl 3,5-dinitrobenzoate.
Chemical Property Profile of 1,1-Dimethylethyl 3,5-dinitrobenzoate
Property Insights of 1,1-Dimethylethyl 3,5-dinitrobenzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1-Dimethylethyl 3,5-dinitrobenzoate. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,1-Dimethylethyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, 1,1-Dimethylethyl 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 1,1-Dimethylethyl 3,5-dinitrobenzoate?
The CAS number of 1,1-Dimethylethyl 3,5-dinitrobenzoate is 5924-27-6.
What is the molecular formula of 1,1-Dimethylethyl 3,5-dinitrobenzoate?
The molecular formula of 1,1-Dimethylethyl 3,5-dinitrobenzoate is C11H12N2O6.
What is the molecular weight of 1,1-Dimethylethyl 3,5-dinitrobenzoate?
The molecular weight of 1,1-Dimethylethyl 3,5-dinitrobenzoate is 268.07 g/mol.
Where can I buy 1,1-Dimethylethyl 3,5-dinitrobenzoate?
You can request a quote for 1,1-Dimethylethyl 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 1,1-Dimethylethyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 1,1-Dimethylethyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.