Hex-2-ynyl 3,5-dinitrobenzoate
TL;DR: Hex-2-ynyl 3,5-dinitrobenzoate (CAS 91803-12-2) is a chemical compound with molecular formula C13H12N2O6 and molecular weight 292.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hex-2-ynyl 3,5-dinitrobenzoate
Also Known As: hex-2-ynyl 3,5-dinitrobenzoate, NCI60_003924, Essigsaeure-(2-brom-4-tert-butyl-anilid), HEX-2-YN-1-YL 3,5-DINITROBENZOATE
| Molecular Formula | C13H12N2O6 |
|---|---|
| Molecular Weight | 292.07 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 292.06955 |
| Heavy Atoms | 21 |
| Complexity | 445.0 |
Chemical Identifiers
| CAS Number | 91803-12-2 |
|---|---|
| SMILES | CCCC#CCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | QZVNBFWAMKHIQF-UHFFFAOYSA-N |
Product Overview
Hex-2-ynyl 3,5-dinitrobenzoate (CAS 91803-12-2), with molecular formula C13H12N2O6 and molecular weight 292.07 g/mol. IUPAC: hex-2-ynyl 3,5-dinitrobenzoate.
Chemical Property Profile of Hex-2-ynyl 3,5-dinitrobenzoate
Property Insights of Hex-2-ynyl 3,5-dinitrobenzoate
The XLogP value of 3.0 indicates that Hex-2-ynyl 3,5-dinitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Hex-2-ynyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Hex-2-ynyl 3,5-dinitrobenzoate 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 Hex-2-ynyl 3,5-dinitrobenzoate?
The CAS number of Hex-2-ynyl 3,5-dinitrobenzoate is 91803-12-2.
What is the molecular formula of Hex-2-ynyl 3,5-dinitrobenzoate?
The molecular formula of Hex-2-ynyl 3,5-dinitrobenzoate is C13H12N2O6.
What is the molecular weight of Hex-2-ynyl 3,5-dinitrobenzoate?
The molecular weight of Hex-2-ynyl 3,5-dinitrobenzoate is 292.07 g/mol.
Where can I buy Hex-2-ynyl 3,5-dinitrobenzoate?
You can request a quote for Hex-2-ynyl 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 Hex-2-ynyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Hex-2-ynyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.