Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
TL;DR: Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate (CAS 52034-37-4) 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.
ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
Also Known As: Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate, OSM-S-46, 4- -BENZOICACIDETHYLESTER, ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate, 4829AE
| Molecular Formula | C16H17NO3 |
|---|---|
| Molecular Weight | 271.12 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 48.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 271.12085 |
| Heavy Atoms | 20 |
| Complexity | 350.0 |
Chemical Identifiers
| CAS Number | 52034-37-4 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N2C(=CC(=C2C)C=O)C |
| InChIKey | INHIPLWUOJQIIQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate (CAS 52034-37-4), with molecular formula C16H17NO3 and molecular weight 271.12 g/mol. IUPAC: ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate.
Chemical Property Profile of Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
Property Insights of Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate. With a topological polar surface area (TPSA) of 48.3 Ų, Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate has 0 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 Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
The CAS number of Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate is 52034-37-4.
What is the molecular formula of Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
The molecular formula of Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate is C16H17NO3.
What is the molecular weight of Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
The molecular weight of Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate is 271.12 g/mol.
Where can I buy Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
You can request a quote for Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.