diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
TL;DR: diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate (CAS 864819-19-2) is a chemical compound with molecular formula C17H23NO4 and molecular weight 305.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 5-hex-1-ynyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
Also Known As: diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate, diethyl 5-hex-1-ynyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
| Molecular Formula | C17H23NO4 |
|---|---|
| Molecular Weight | 305.16 g/mol |
| LogP | 3.21822 |
| Topological Polar Surface Area | 68.39 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 305.16272 |
| Heavy Atoms | 22 |
| Complexity | 589.7806 |
Chemical Identifiers
| CAS Number | 864819-19-2 |
|---|---|
| SMILES | CCCCC#CC1=C(C(=C(N1)C(=O)OCC)C)C(=O)OCC |
Product Overview
diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate (CAS 864819-19-2), with molecular formula C17H23NO4 and molecular weight 305.16 g/mol. IUPAC: diethyl 5-hex-1-ynyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
Chemical Property Profile of diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
Property Insights of diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
The XLogP value of 3.21822 indicates that diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.39 Ų falls within the moderate polarity range, balancing permeability and solubility for diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate. Following Lipinski's Rule of Five, diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate has 1 hydrogen bond donor(s) and 4 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 diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The CAS number of diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate is 864819-19-2.
What is the molecular formula of diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The molecular formula of diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate is C17H23NO4.
What is the molecular weight of diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The molecular weight of diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate is 305.16 g/mol.
Where can I buy diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
You can request a quote for diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.