4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
TL;DR: 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester (CAS 2199-53-3) is a chemical compound with molecular formula C9H13NO2 and molecular weight 167.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,5-dimethyl-1H-pyrrole-3-carboxylate
Also Known As: ethyl 4,5-dimethyl-1H-pyrrole-3-carboxylate, 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester, ethyl-2,3-dimethylpyrrole-4-carboxylate, 3-ethoxycarbonyl-4,5-dimethyl-1H-pyrrole, J1.747.106F
| Molecular Formula | C9H13NO2 |
|---|---|
| Molecular Weight | 167.09 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 42.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 167.09464 |
| Heavy Atoms | 12 |
| Complexity | 170.0 |
Chemical Identifiers
| CAS Number | 2199-53-3 |
|---|---|
| SMILES | CCOC(=O)C1=CNC(=C1C)C |
| InChIKey | DDMLFPBWAAEXFP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester (CAS 2199-53-3), with molecular formula C9H13NO2 and molecular weight 167.09 g/mol. IUPAC: ethyl 4,5-dimethyl-1H-pyrrole-3-carboxylate.
Chemical Property Profile of 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Property Insights of 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester. With a topological polar surface area (TPSA) of 42.1 Ų, 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester has 1 hydrogen bond donor(s) and 2 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 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester?
The CAS number of 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester is 2199-53-3.
What is the molecular formula of 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester?
The molecular formula of 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester is C9H13NO2.
What is the molecular weight of 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester?
The molecular weight of 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester is 167.09 g/mol.
Where can I buy 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester?
You can request a quote for 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.