Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
TL;DR: Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate (CAS 2386-27-8) is a chemical compound with molecular formula C16H17NO3 and molecular weight 271.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Also Known As: Benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate, benzyl 4-acetyl-3,5-dimethylpyrrole-2-carboxylate, BENZYL 4-ACETYL-3,5-DIMETHYL-2-PYRROLECARBOXYLATE, benzyl 4-acetyl-3,5-dimethyl-pyrrole-2-carboxylate, Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, benzyl ester
| Molecular Formula | C16H17NO3 |
|---|---|
| Molecular Weight | 271.12 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 59.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 271.12085 |
| Heavy Atoms | 20 |
| Complexity | 363.0 |
Chemical Identifiers
| CAS Number | 2386-27-8 |
|---|---|
| SMILES | CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=CC=C2 |
| InChIKey | DCMOOVZANVKOKC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate (CAS 2386-27-8), with molecular formula C16H17NO3 and molecular weight 271.12 g/mol. IUPAC: benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
Chemical Property Profile of Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
Property Insights of Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate. With a topological polar surface area (TPSA) of 59.2 Ų, Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate has 1 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 Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate?
The CAS number of Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate is 2386-27-8.
What is the molecular formula of Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate?
The molecular formula of Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate is C16H17NO3.
What is the molecular weight of Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate?
The molecular weight of Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate is 271.12 g/mol.
Where can I buy Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate?
You can request a quote for Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.