4,4,4-三硝基丁酸异丙酯
TL;DR: 4,4,4-三硝基丁酸异丙酯 (CAS 15421-43-9) is a chemical compound with molecular formula C7H11N3O8 and molecular weight 265.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4,4-三硝基丁酸异丙酯
propan-2-yl 4,4,4-trinitrobutanoate
Also Known As: 4,4,4-Trinitrobutyric acid isopropyl ester, propan-2-yl 4,4,4-trinitrobutanoate, BUTYRIC ACID, 4,4,4-TRINITRO-, ISOPROPYL ESTER, RefChem:331283
| Molecular Formula | C7H11N3O8 |
|---|---|
| Molecular Weight | 265.05 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 265.05463 |
| Heavy Atoms | 18 |
| Complexity | 326.0 |
Chemical Identifiers
| CAS Number | 15421-43-9 |
|---|---|
| SMILES | CC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | WWJLKJKDXJKRBI-UHFFFAOYSA-N |
Product Overview
4,4,4-三硝基丁酸异丙酯 (CAS 15421-43-9), with molecular formula C7H11N3O8 and molecular weight 265.05 g/mol. IUPAC: propan-2-yl 4,4,4-trinitrobutanoate.
Chemical Property Profile of 4,4,4-三硝基丁酸异丙酯
Property Insights of 4,4,4-三硝基丁酸异丙酯
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4,4-三硝基丁酸异丙酯. The TPSA of 164.0 Ų indicates high polarity, suggesting 4,4,4-三硝基丁酸异丙酯 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4,4,4-三硝基丁酸异丙酯 has 0 hydrogen bond donor(s) and 8 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 4,4,4-三硝基丁酸异丙酯?
The CAS number of 4,4,4-三硝基丁酸异丙酯 is 15421-43-9.
What is the molecular formula of 4,4,4-三硝基丁酸异丙酯?
The molecular formula of 4,4,4-三硝基丁酸异丙酯 is C7H11N3O8.
What is the molecular weight of 4,4,4-三硝基丁酸异丙酯?
The molecular weight of 4,4,4-三硝基丁酸异丙酯 is 265.05 g/mol.
Where can I buy 4,4,4-三硝基丁酸异丙酯?
You can request a quote for 4,4,4-三硝基丁酸异丙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4,4-三硝基丁酸异丙酯?
Yes, KEHONG BIO provides custom synthesis services for 4,4,4-三硝基丁酸异丙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.