硝酸叔丁酯
TL;DR: 硝酸叔丁酯 (CAS 926-05-6) is a chemical compound with molecular formula C4H9NO3 and molecular weight 119.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
硝酸叔丁酯
tert-butyl nitrate
Also Known As: tert-butyl nitrate, tert-butylnitrate, t-butyl nitrate, nitric acid tert-butyl ester, Nitric acid, 1,1-dimethylethyl ester
| Molecular Formula | C4H9NO3 |
|---|---|
| Molecular Weight | 119.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 55.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 119.05824 |
| Heavy Atoms | 8 |
| Complexity | 88.0 |
Chemical Identifiers
| CAS Number | 926-05-6 |
|---|---|
| SMILES | CC(C)(C)O[N+](=O)[O-] |
| InChIKey | AZAKMLHUDVIDFN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
硝酸叔丁酯 (CAS 926-05-6), with molecular formula C4H9NO3 and molecular weight 119.06 g/mol. IUPAC: tert-butyl nitrate.
Chemical Property Profile of 硝酸叔丁酯
Property Insights of 硝酸叔丁酯
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 硝酸叔丁酯. With a topological polar surface area (TPSA) of 55.1 Ų, 硝酸叔丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 硝酸叔丁酯 has 0 hydrogen bond donor(s) and 3 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 硝酸叔丁酯?
The CAS number of 硝酸叔丁酯 is 926-05-6.
What is the molecular formula of 硝酸叔丁酯?
The molecular formula of 硝酸叔丁酯 is C4H9NO3.
What is the molecular weight of 硝酸叔丁酯?
The molecular weight of 硝酸叔丁酯 is 119.06 g/mol.
Where can I buy 硝酸叔丁酯?
You can request a quote for 硝酸叔丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 硝酸叔丁酯?
Yes, KEHONG BIO provides custom synthesis services for 硝酸叔丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.