2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile
TL;DR: 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile (CAS 1211-13-8) is a chemical compound with molecular formula C12H12ClNO2 and molecular weight 237.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile
Also Known As: 2-(4-chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile, (E)-2-(4-chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile
| Molecular Formula | C12H12ClNO2 |
|---|---|
| Molecular Weight | 237.06 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 53.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 237.05565 |
| Heavy Atoms | 16 |
| Complexity | 297.0 |
Chemical Identifiers
| CAS Number | 1211-13-8 |
|---|---|
| SMILES | CCOCC(=C(C#N)C1=CC=C(C=C1)Cl)O |
| InChIKey | POQASICJQQJRHE-UHFFFAOYSA-N |
Product Overview
2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile (CAS 1211-13-8), with molecular formula C12H12ClNO2 and molecular weight 237.06 g/mol. IUPAC: 2-(4-chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile.
Chemical Property Profile of 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile
Property Insights of 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile. With a topological polar surface area (TPSA) of 53.3 Ų, 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile 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 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile?
The CAS number of 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile is 1211-13-8.
What is the molecular formula of 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile?
The molecular formula of 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile is C12H12ClNO2.
What is the molecular weight of 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile?
The molecular weight of 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile is 237.06 g/mol.
Where can I buy 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile?
You can request a quote for 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Chlorophenyl)-4-ethoxy-3-hydroxybut-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.