Butane-1,2,3-triyl trinitrate
TL;DR: Butane-1,2,3-triyl trinitrate (CAS 84002-64-2) is a chemical compound with molecular formula C4H7N3O9 and molecular weight 241.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dinitrooxybutan-2-yl nitrate
Also Known As: Butane-1,2,3-triyl trinitrate, 1,2,3-Butanetriol trinitrate, .alpha.-Methylglycerol trinitrate, alpha-Methylglycerol trinitrate, 1,3-dinitrooxybutan-2-yl nitrate
| Molecular Formula | C4H7N3O9 |
|---|---|
| Molecular Weight | 241.02 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 165.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 241.01823 |
| Heavy Atoms | 16 |
| Complexity | 263.0 |
Chemical Identifiers
| CAS Number | 84002-64-2 |
|---|---|
| SMILES | CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-] |
| InChIKey | GIFRMMSPDQZIHL-UHFFFAOYSA-N |
Product Overview
Butane-1,2,3-triyl trinitrate (CAS 84002-64-2), with molecular formula C4H7N3O9 and molecular weight 241.02 g/mol. IUPAC: 1,3-dinitrooxybutan-2-yl nitrate.
Chemical Property Profile of Butane-1,2,3-triyl trinitrate
Property Insights of Butane-1,2,3-triyl trinitrate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butane-1,2,3-triyl trinitrate. The TPSA of 165.0 Ų indicates high polarity, suggesting Butane-1,2,3-triyl trinitrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butane-1,2,3-triyl trinitrate has 0 hydrogen bond donor(s) and 9 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 Butane-1,2,3-triyl trinitrate?
The CAS number of Butane-1,2,3-triyl trinitrate is 84002-64-2.
What is the molecular formula of Butane-1,2,3-triyl trinitrate?
The molecular formula of Butane-1,2,3-triyl trinitrate is C4H7N3O9.
What is the molecular weight of Butane-1,2,3-triyl trinitrate?
The molecular weight of Butane-1,2,3-triyl trinitrate is 241.02 g/mol.
Where can I buy Butane-1,2,3-triyl trinitrate?
You can request a quote for Butane-1,2,3-triyl trinitrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butane-1,2,3-triyl trinitrate?
Yes, KEHONG BIO provides custom synthesis services for Butane-1,2,3-triyl trinitrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.