4,4,4-三硝基丁酸
TL;DR: 4,4,4-三硝基丁酸 (CAS 5029-46-9) is a chemical compound with molecular formula C4H5N3O8 and molecular weight 223.01 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
4,4,4-trinitrobutanoic acid
Also Known As: 4,4,4-Trinitrobutanoic acid, 4,4,4-Trinitrobutyric acid, USAF SE-3, 4,4-Trinitrobutyric acid, 4,4-Trinitrobutanoic acid
| Molecular Formula | C4H5N3O8 |
|---|---|
| Molecular Weight | 223.01 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 175.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 223.00766 |
| Heavy Atoms | 15 |
| Complexity | 271.0 |
Chemical Identifiers
| CAS Number | 5029-46-9 |
|---|---|
| SMILES | C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O |
| InChIKey | ALYGFHXDFBTXMD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,4,4-三硝基丁酸 (CAS 5029-46-9), with molecular formula C4H5N3O8 and molecular weight 223.01 g/mol. IUPAC: 4,4,4-trinitrobutanoic acid.
Chemical Property Profile of 4,4,4-三硝基丁酸
Property Insights of 4,4,4-三硝基丁酸
The XLogP value of -0.1 indicates that 4,4,4-三硝基丁酸 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 175.0 Ų indicates high polarity, suggesting 4,4,4-三硝基丁酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4,4,4-三硝基丁酸 has 1 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?
The CAS number of 4,4,4-三硝基丁酸 is 5029-46-9.
What is the molecular formula of 4,4,4-三硝基丁酸?
The molecular formula of 4,4,4-三硝基丁酸 is C4H5N3O8.
What is the molecular weight of 4,4,4-三硝基丁酸?
The molecular weight of 4,4,4-三硝基丁酸 is 223.01 g/mol.
Where can I buy 4,4,4-三硝基丁酸?
You can request a quote for 4,4,4-三硝基丁酸 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?
Yes, KEHONG BIO provides custom synthesis services for 4,4,4-三硝基丁酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.