4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
TL;DR: 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CAS 90345-47-4) is a chemical compound with molecular formula C8H8N2O2 and molecular weight 164.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Also Known As: 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid, 4-Cyan-3,5-dimethyl-pyrrol-2-carbonsaeure, 4-cyano-3,5-dimethylpyrrole-2-carboxylic acid, 1H-Pyrrole-2-carboxylic acid, 4-cyano-3,5-dimethyl-, 1H-Pyrrole-2-carboxylicacid, 4-cyano-3,5-dimethyl-
| Molecular Formula | C8H8N2O2 |
|---|---|
| Molecular Weight | 164.06 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 76.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 164.05858 |
| Heavy Atoms | 12 |
| Complexity | 243.0 |
Chemical Identifiers
| CAS Number | 90345-47-4 |
|---|---|
| SMILES | CC1=C(NC(=C1C#N)C)C(=O)O |
| InChIKey | MXRLDGFCXONJMS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CAS 90345-47-4), with molecular formula C8H8N2O2 and molecular weight 164.06 g/mol. IUPAC: 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
Chemical Property Profile of 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Property Insights of 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid. The TPSA of 76.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid. Following Lipinski's Rule of Five, 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has 2 hydrogen bond donor(s) and 3 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-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The CAS number of 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is 90345-47-4.
What is the molecular formula of 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The molecular formula of 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is C8H8N2O2.
What is the molecular weight of 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The molecular weight of 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is 164.06 g/mol.
Where can I buy 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
You can request a quote for 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.