2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate
TL;DR: 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate (CAS 81972-04-5) is a chemical compound with molecular formula C13H18INO4 and molecular weight 379.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-O-tert-butyl 3-O-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate
Also Known As: Tert-butyl Ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate, 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate, 2-O-tert-butyl 3-O-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate, 5-I-4-METHYL-1H-PYRROLE-2,3-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER 3-ETHYL ESTER
| Molecular Formula | C13H18INO4 |
|---|---|
| Molecular Weight | 379.03 g/mol |
| LogP | 3.05972 |
| Topological Polar Surface Area | 68.39 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 379.02805 |
| Heavy Atoms | 19 |
| Complexity | 499.47687 |
Chemical Identifiers
| CAS Number | 81972-04-5 |
|---|---|
| SMILES | CCOC(=O)C1=C(NC(=C1C)I)C(=O)OC(C)(C)C |
Product Overview
2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate (CAS 81972-04-5), with molecular formula C13H18INO4 and molecular weight 379.03 g/mol. IUPAC: 2-O-tert-butyl 3-O-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate.
Chemical Property Profile of 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate
Property Insights of 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate
The XLogP value of 3.05972 indicates that 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-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 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate. Following Lipinski's Rule of Five, 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-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 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate?
The CAS number of 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate is 81972-04-5.
What is the molecular formula of 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate?
The molecular formula of 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate is C13H18INO4.
What is the molecular weight of 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate?
The molecular weight of 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate is 379.03 g/mol.
Where can I buy 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate?
You can request a quote for 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for 2-tert-Butyl 3-ethyl 5-iodo-4-methyl-1H-pyrrole-2,3-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.