异丁基硝酸酯
TL;DR: 异丁基硝酸酯 (CAS 543-29-3) 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.
异丁基硝酸酯
2-methylpropyl nitrate
Also Known As: ISOBUTYL NITRATE, 2-methylpropyl nitrate, Isobutylnitrate, isobutylnitrat, Nitric acid, isobutyl ester
| Molecular Formula | C4H9NO3 |
|---|---|
| Molecular Weight | 119.06 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 55.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 119.05824 |
| Heavy Atoms | 8 |
| Complexity | 75.0 |
Chemical Identifiers
| CAS Number | 543-29-3 |
|---|---|
| SMILES | CC(C)CO[N+](=O)[O-] |
| InChIKey | LNNXFUZKZLXPOF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异丁基硝酸酯 (CAS 543-29-3), with molecular formula C4H9NO3 and molecular weight 119.06 g/mol. IUPAC: 2-methylpropyl nitrate.
Chemical Property Profile of 异丁基硝酸酯
Property Insights of 异丁基硝酸酯
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异丁基硝酸酯. With a topological polar surface area (TPSA) of 55.1 Ų, 异丁基硝酸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异丁基硝酸酯 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 异丁基硝酸酯?
The CAS number of 异丁基硝酸酯 is 543-29-3.
What is the molecular formula of 异丁基硝酸酯?
The molecular formula of 异丁基硝酸酯 is C4H9NO3.
What is the molecular weight of 异丁基硝酸酯?
The molecular weight of 异丁基硝酸酯 is 119.06 g/mol.
Where can I buy 异丁基硝酸酯?
You can request a quote for 异丁基硝酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异丁基硝酸酯?
Yes, KEHONG BIO provides custom synthesis services for 异丁基硝酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.