Methyl 4,4,4-trinitrobutanoate
TL;DR: Methyl 4,4,4-trinitrobutanoate (CAS 5857-63-6) is a chemical compound with molecular formula C5H7N3O8 and molecular weight 237.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4,4,4-trinitrobutanoate
Also Known As: Methyl 4,4,4-trinitrobutyrate, methyl 4,4,4-trinitrobutanoate, Ex301, methyl(4,4,4-trinitro)butyrate, 4,4,4-Trinitrobutyric acid methyl ester
| Molecular Formula | C5H7N3O8 |
|---|---|
| Molecular Weight | 237.02 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 237.02332 |
| Heavy Atoms | 16 |
| Complexity | 286.0 |
Chemical Identifiers
| CAS Number | 5857-63-6 |
|---|---|
| SMILES | COC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | TYMXYABGSSSAQV-UHFFFAOYSA-N |
Product Overview
Methyl 4,4,4-trinitrobutanoate (CAS 5857-63-6), with molecular formula C5H7N3O8 and molecular weight 237.02 g/mol. IUPAC: methyl 4,4,4-trinitrobutanoate.
Chemical Property Profile of Methyl 4,4,4-trinitrobutanoate
Property Insights of Methyl 4,4,4-trinitrobutanoate
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4,4,4-trinitrobutanoate. The TPSA of 164.0 Ų indicates high polarity, suggesting Methyl 4,4,4-trinitrobutanoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 4,4,4-trinitrobutanoate 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 Methyl 4,4,4-trinitrobutanoate?
The CAS number of Methyl 4,4,4-trinitrobutanoate is 5857-63-6.
What is the molecular formula of Methyl 4,4,4-trinitrobutanoate?
The molecular formula of Methyl 4,4,4-trinitrobutanoate is C5H7N3O8.
What is the molecular weight of Methyl 4,4,4-trinitrobutanoate?
The molecular weight of Methyl 4,4,4-trinitrobutanoate is 237.02 g/mol.
Where can I buy Methyl 4,4,4-trinitrobutanoate?
You can request a quote for Methyl 4,4,4-trinitrobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4,4,4-trinitrobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4,4,4-trinitrobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.