1-Cyanopropyl 3,5-dinitrobenzoate
TL;DR: 1-Cyanopropyl 3,5-dinitrobenzoate (CAS 7472-28-8) is a chemical compound with molecular formula C11H9N3O6 and molecular weight 279.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-cyanopropyl 3,5-dinitrobenzoate
Also Known As: 1-cyanopropyl 3,5-dinitrobenzoate
| Molecular Formula | C11H9N3O6 |
|---|---|
| Molecular Weight | 279.05 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 279.04913 |
| Heavy Atoms | 20 |
| Complexity | 423.0 |
Chemical Identifiers
| CAS Number | 7472-28-8 |
|---|---|
| SMILES | CCC(C#N)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | BYLMMGQHVRAALM-UHFFFAOYSA-N |
Product Overview
1-Cyanopropyl 3,5-dinitrobenzoate (CAS 7472-28-8), with molecular formula C11H9N3O6 and molecular weight 279.05 g/mol. IUPAC: 1-cyanopropyl 3,5-dinitrobenzoate.
Chemical Property Profile of 1-Cyanopropyl 3,5-dinitrobenzoate
Property Insights of 1-Cyanopropyl 3,5-dinitrobenzoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyanopropyl 3,5-dinitrobenzoate. The TPSA of 142.0 Ų indicates high polarity, suggesting 1-Cyanopropyl 3,5-dinitrobenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1-Cyanopropyl 3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 7 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-Cyanopropyl 3,5-dinitrobenzoate?
The CAS number of 1-Cyanopropyl 3,5-dinitrobenzoate is 7472-28-8.
What is the molecular formula of 1-Cyanopropyl 3,5-dinitrobenzoate?
The molecular formula of 1-Cyanopropyl 3,5-dinitrobenzoate is C11H9N3O6.
What is the molecular weight of 1-Cyanopropyl 3,5-dinitrobenzoate?
The molecular weight of 1-Cyanopropyl 3,5-dinitrobenzoate is 279.05 g/mol.
Where can I buy 1-Cyanopropyl 3,5-dinitrobenzoate?
You can request a quote for 1-Cyanopropyl 3,5-dinitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyanopropyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyanopropyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.