2-甲基丁基硝酸酯
TL;DR: 2-甲基丁基硝酸酯 (CAS 127191-96-2) is a chemical compound with molecular formula C5H11NO3 and molecular weight 133.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-甲基丁基硝酸酯
2-methylbutyl nitrate
Also Known As: 2-methylbutyl Nitrate, 2-methyl-1-butyl nitrate, 1-Nitrooxy-2-methylbutane, 2-Methyl-1-(nitrooxy)butane, 1-Butanol, 2-methyl-, 1-nitrate
| Molecular Formula | C5H11NO3 |
|---|---|
| Molecular Weight | 133.07 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 55.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 133.0739 |
| Heavy Atoms | 9 |
| Complexity | 88.0 |
Chemical Identifiers
| CAS Number | 127191-96-2 |
|---|---|
| SMILES | CCC(C)CO[N+](=O)[O-] |
| InChIKey | QSSWLPYLLKHHLB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-甲基丁基硝酸酯 (CAS 127191-96-2), with molecular formula C5H11NO3 and molecular weight 133.07 g/mol. IUPAC: 2-methylbutyl nitrate.
Chemical Property Profile of 2-甲基丁基硝酸酯
Property Insights of 2-甲基丁基硝酸酯
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-甲基丁基硝酸酯. With a topological polar surface area (TPSA) of 55.1 Ų, 2-甲基丁基硝酸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-甲基丁基硝酸酯 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 2-甲基丁基硝酸酯?
The CAS number of 2-甲基丁基硝酸酯 is 127191-96-2.
What is the molecular formula of 2-甲基丁基硝酸酯?
The molecular formula of 2-甲基丁基硝酸酯 is C5H11NO3.
What is the molecular weight of 2-甲基丁基硝酸酯?
The molecular weight of 2-甲基丁基硝酸酯 is 133.07 g/mol.
Where can I buy 2-甲基丁基硝酸酯?
You can request a quote for 2-甲基丁基硝酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-甲基丁基硝酸酯?
Yes, KEHONG BIO provides custom synthesis services for 2-甲基丁基硝酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.