1,3-Dinitro-1,3-diazacyclohexane
TL;DR: 1,3-Dinitro-1,3-diazacyclohexane (CAS 5754-89-2) is a chemical compound with molecular formula C4H8N4O4 and molecular weight 176.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dinitro-1,3-diazinane
Also Known As: 1,3-dinitro-1,3-diazinane, 1,3-Dinitro-1,3-diazacyclohexane, dinitrohexahydropyrimidine, 1,3-dinitro-hexahydro-pyrimidine, 1,3-dinitrohexahydropyrimidine
| Molecular Formula | C4H8N4O4 |
|---|---|
| Molecular Weight | 176.05 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 98.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 0 |
| Exact Mass | 176.05455 |
| Heavy Atoms | 12 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 5754-89-2 |
|---|---|
| SMILES | C1CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | UMQHAPFYPBXHAF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Dinitro-1,3-diazacyclohexane (CAS 5754-89-2), with molecular formula C4H8N4O4 and molecular weight 176.05 g/mol. IUPAC: 1,3-dinitro-1,3-diazinane.
Chemical Property Profile of 1,3-Dinitro-1,3-diazacyclohexane
Property Insights of 1,3-Dinitro-1,3-diazacyclohexane
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dinitro-1,3-diazacyclohexane. The TPSA of 98.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Dinitro-1,3-diazacyclohexane. Following Lipinski's Rule of Five, 1,3-Dinitro-1,3-diazacyclohexane 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 1,3-Dinitro-1,3-diazacyclohexane?
The CAS number of 1,3-Dinitro-1,3-diazacyclohexane is 5754-89-2.
What is the molecular formula of 1,3-Dinitro-1,3-diazacyclohexane?
The molecular formula of 1,3-Dinitro-1,3-diazacyclohexane is C4H8N4O4.
What is the molecular weight of 1,3-Dinitro-1,3-diazacyclohexane?
The molecular weight of 1,3-Dinitro-1,3-diazacyclohexane is 176.05 g/mol.
Where can I buy 1,3-Dinitro-1,3-diazacyclohexane?
You can request a quote for 1,3-Dinitro-1,3-diazacyclohexane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dinitro-1,3-diazacyclohexane?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dinitro-1,3-diazacyclohexane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.