Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate
TL;DR: Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate (CAS 1789-53-3) is a chemical compound with molecular formula C10H8N2O6 and molecular weight 252.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2,7-dinitrocubane-1-carboxylate
Also Known As: 2,7-Dpoc, 2-Methoxycarbonyl-1,4-dinitrocubane, methyl 2,7-dinitrocubane-1-carboxylate, Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate, Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxylicacid, 2,7-dinitro-, methyl ester
| Molecular Formula | C10H8N2O6 |
|---|---|
| Molecular Weight | 252.04 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 252.03824 |
| Heavy Atoms | 18 |
| Complexity | 568.0 |
Chemical Identifiers
| CAS Number | 1789-53-3 |
|---|---|
| SMILES | COC(=O)C12C3C4C1(C5C4C3(C25)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | CALZAILSGDZPNU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate (CAS 1789-53-3), with molecular formula C10H8N2O6 and molecular weight 252.04 g/mol. IUPAC: methyl 2,7-dinitrocubane-1-carboxylate.
Chemical Property Profile of Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate
Property Insights of Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate
The XLogP value of -0.6 indicates that Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate. Following Lipinski's Rule of Five, Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate 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 Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate?
The CAS number of Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate is 1789-53-3.
What is the molecular formula of Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate?
The molecular formula of Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate is C10H8N2O6.
What is the molecular weight of Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate?
The molecular weight of Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate is 252.04 g/mol.
Where can I buy Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate?
You can request a quote for Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2,7-dinitropentacyclo-(4.2.0,0(2,5).0(3,8).0(4,7))octane-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.