1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester
TL;DR: 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester (CAS 56453-93-1) is a chemical compound with molecular formula C9H12ClNO2 and molecular weight 201.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 5-chloro-2,4-dimethyl-1H-pyrrole-3-carboxylate
Also Known As: ethyl 5-chloro-2,4-dimethyl-1H-pyrrole-3-carboxylate, 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester, 1H-Pyrrole-3-carboxylic acid, 5-chloro- 2,4-dimethyl, ethyl ester, Pyrrole-3-carboxylic acid, 2,4-dimethyl-5-chloro-, ethyl ester
| Molecular Formula | C9H12ClNO2 |
|---|---|
| Molecular Weight | 201.06 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 42.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 201.05565 |
| Heavy Atoms | 13 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 56453-93-1 |
|---|---|
| SMILES | CCOC(=O)C1=C(NC(=C1C)Cl)C |
| InChIKey | GRYFGCGXANJODG-UHFFFAOYSA-N |
Product Overview
1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester (CAS 56453-93-1), with molecular formula C9H12ClNO2 and molecular weight 201.06 g/mol. IUPAC: ethyl 5-chloro-2,4-dimethyl-1H-pyrrole-3-carboxylate.
Chemical Property Profile of 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester
Property Insights of 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester. With a topological polar surface area (TPSA) of 42.1 Ų, 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, 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 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester?
The CAS number of 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester is 56453-93-1.
What is the molecular formula of 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester?
The molecular formula of 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester is C9H12ClNO2.
What is the molecular weight of 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester?
The molecular weight of 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester is 201.06 g/mol.
Where can I buy 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester?
You can request a quote for 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1H-Pyrrole-3-carboxylic acid, 5-chloro-2,4-dimethyl-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.