tert-Butyl peroxynitrate
TL;DR: tert-Butyl peroxynitrate (CAS 42829-58-3) is a chemical compound with molecular formula C4H9NO4 and molecular weight 135.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-methylpropan-2-yl)oxy nitrate
Also Known As: tert-Butyl peroxynitrate, peroxonitric acid tert-butyl ester, (2-methylpropan-2-yl)oxy nitrate, 2-methyl-2-(nitroperoxy)propane, Peroxynitric acid, 1,1-dimethylethyl ester
| Molecular Formula | C4H9NO4 |
|---|---|
| Molecular Weight | 135.05 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 64.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 135.05316 |
| Heavy Atoms | 9 |
| Complexity | 100.0 |
Chemical Identifiers
| CAS Number | 42829-58-3 |
|---|---|
| SMILES | CC(C)(C)OO[N+](=O)[O-] |
| InChIKey | DOVINNYOVJDFQY-UHFFFAOYSA-N |
Product Overview
tert-Butyl peroxynitrate (CAS 42829-58-3), with molecular formula C4H9NO4 and molecular weight 135.05 g/mol. IUPAC: (2-methylpropan-2-yl)oxy nitrate.
Chemical Property Profile of tert-Butyl peroxynitrate
Property Insights of tert-Butyl peroxynitrate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl peroxynitrate. The TPSA of 64.3 Ų falls within the moderate polarity range, balancing permeability and solubility for tert-Butyl peroxynitrate. Following Lipinski's Rule of Five, tert-Butyl peroxynitrate has 0 hydrogen bond donor(s) and 4 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 tert-Butyl peroxynitrate?
The CAS number of tert-Butyl peroxynitrate is 42829-58-3.
What is the molecular formula of tert-Butyl peroxynitrate?
The molecular formula of tert-Butyl peroxynitrate is C4H9NO4.
What is the molecular weight of tert-Butyl peroxynitrate?
The molecular weight of tert-Butyl peroxynitrate is 135.05 g/mol.
Where can I buy tert-Butyl peroxynitrate?
You can request a quote for tert-Butyl peroxynitrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl peroxynitrate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl peroxynitrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.