![3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester structure](/static/products/5541/55417-64-6.webp)
3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester
TL;DR: 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester (CAS 55417-64-6) is a chemical compound with molecular formula C13H12BrNO2 and molecular weight 293.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(4-bromophenyl)-2-cyanobut-2-enoate
Also Known As: 1-(1H-pyrazol-3-yl)ethanone, ethyl 3-(4-bromophenyl)-2-cyanobut-2-enoate, Ethyl (2Z)-3-(4-bromophenyl)-2-cyano-2-butenoate, 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester, 2-Butenoic acid, 3-(4-bromophenyl)-2-cyano-, ethyl ester
| Molecular Formula | C13H12BrNO2 |
|---|---|
| Molecular Weight | 293.01 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 293.00513 |
| Heavy Atoms | 17 |
| Complexity | 359.0 |
Chemical Identifiers
| CAS Number | 55417-64-6 |
|---|---|
| SMILES | CCOC(=O)C(=C(C)C1=CC=C(C=C1)Br)C#N |
| InChIKey | ASDNBQXYDPUCHU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester (CAS 55417-64-6), with molecular formula C13H12BrNO2 and molecular weight 293.01 g/mol. IUPAC: ethyl 3-(4-bromophenyl)-2-cyanobut-2-enoate.
Chemical Property Profile of 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester
Property Insights of 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester
The XLogP value of 3.8 indicates that 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester 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 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester?
The CAS number of 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester is 55417-64-6.
What is the molecular formula of 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester?
The molecular formula of 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester is C13H12BrNO2.
What is the molecular weight of 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester?
The molecular weight of 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester is 293.01 g/mol.
Where can I buy 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester?
You can request a quote for 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-[4-Bromophenyl]-2-cyano-but-2-enoic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.