ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate
TL;DR: ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate (CAS 368869-96-9) is a chemical compound with molecular formula C9H12BrNO2 and molecular weight 245.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate
Also Known As: ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate, 1H-Pyrrole-2-carboxylic acid, 4-bromo-3,5-dimethyl-, ethyl ester, ethyl 4-bromo-3,5-dimethylpyrrole-2-carboxylate, 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester, 4-Bromo-3,5-dimethyl-2-(ethoxycarbonyl)-1H-pyrrole
| Molecular Formula | C9H12BrNO2 |
|---|---|
| Molecular Weight | 245.01 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 | 245.00514 |
| Heavy Atoms | 13 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 368869-96-9 |
|---|---|
| SMILES | CCOC(=O)C1=C(C(=C(N1)C)Br)C |
| InChIKey | POLBZQUAKJYNIF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate (CAS 368869-96-9), with molecular formula C9H12BrNO2 and molecular weight 245.01 g/mol. IUPAC: ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate.
Chemical Property Profile of ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate
Property Insights of ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate. With a topological polar surface area (TPSA) of 42.1 Ų, ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate 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 ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The CAS number of ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate is 368869-96-9.
What is the molecular formula of ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The molecular formula of ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate is C9H12BrNO2.
What is the molecular weight of ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The molecular weight of ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate is 245.01 g/mol.
Where can I buy ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate?
You can request a quote for ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.