1,1,1-Trinitropropane
TL;DR: 1,1,1-Trinitropropane (CAS 5437-63-8) is a chemical compound with molecular formula C3H5N3O6 and molecular weight 179.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1,1-trinitropropane
Also Known As: 1,1,1-Trinitropropane, Propane, 1,1,1-trinitro-, 1,1,1-Trinitro-propane, Propane,1,1-trinitro-, RefChem:1051678
| Molecular Formula | C3H5N3O6 |
|---|---|
| Molecular Weight | 179.02 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 137.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 179.01784 |
| Heavy Atoms | 12 |
| Complexity | 184.0 |
Chemical Identifiers
| CAS Number | 5437-63-8 |
|---|---|
| SMILES | CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | WFNMEOVAYOYUJO-UHFFFAOYSA-N |
Product Overview
1,1,1-Trinitropropane (CAS 5437-63-8), with molecular formula C3H5N3O6 and molecular weight 179.02 g/mol. IUPAC: 1,1,1-trinitropropane.
Chemical Property Profile of 1,1,1-Trinitropropane
Property Insights of 1,1,1-Trinitropropane
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1,1-Trinitropropane. The TPSA of 137.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,1,1-Trinitropropane. Following Lipinski's Rule of Five, 1,1,1-Trinitropropane has 0 hydrogen bond donor(s) and 6 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 1,1,1-Trinitropropane?
The CAS number of 1,1,1-Trinitropropane is 5437-63-8.
What is the molecular formula of 1,1,1-Trinitropropane?
The molecular formula of 1,1,1-Trinitropropane is C3H5N3O6.
What is the molecular weight of 1,1,1-Trinitropropane?
The molecular weight of 1,1,1-Trinitropropane is 179.02 g/mol.
Where can I buy 1,1,1-Trinitropropane?
You can request a quote for 1,1,1-Trinitropropane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,1-Trinitropropane?
Yes, KEHONG BIO provides custom synthesis services for 1,1,1-Trinitropropane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.