2-(4-Methoxyphenyl)-3-oxobutanenitrile
TL;DR: 2-(4-Methoxyphenyl)-3-oxobutanenitrile (CAS 5472-64-0) is a chemical compound with molecular formula C11H11NO2 and molecular weight 189.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-methoxyphenyl)-3-oxobutanenitrile
Also Known As: 2-(4-methoxyphenyl)-3-oxobutanenitrile, a-Acetyl-4-methoxybenzeneacetonitrile, 2-(4-methoxyphenyl)-3-oxo-butanenitrile, EINECS 264-550-5, (1)-Acetyl(4-methoxyphenyl)acetonitrile
| Molecular Formula | C11H11NO2 |
|---|---|
| Molecular Weight | 189.08 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 189.07898 |
| Heavy Atoms | 14 |
| Complexity | 245.0 |
Chemical Identifiers
| CAS Number | 5472-64-0 |
|---|---|
| SMILES | CC(=O)C(C#N)C1=CC=C(C=C1)OC |
| InChIKey | RCHYZFMBSVFQPT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(4-Methoxyphenyl)-3-oxobutanenitrile (CAS 5472-64-0), with molecular formula C11H11NO2 and molecular weight 189.08 g/mol. IUPAC: 2-(4-methoxyphenyl)-3-oxobutanenitrile.
Chemical Property Profile of 2-(4-Methoxyphenyl)-3-oxobutanenitrile
Property Insights of 2-(4-Methoxyphenyl)-3-oxobutanenitrile
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-Methoxyphenyl)-3-oxobutanenitrile. With a topological polar surface area (TPSA) of 50.1 Ų, 2-(4-Methoxyphenyl)-3-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(4-Methoxyphenyl)-3-oxobutanenitrile 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 2-(4-Methoxyphenyl)-3-oxobutanenitrile?
The CAS number of 2-(4-Methoxyphenyl)-3-oxobutanenitrile is 5472-64-0.
What is the molecular formula of 2-(4-Methoxyphenyl)-3-oxobutanenitrile?
The molecular formula of 2-(4-Methoxyphenyl)-3-oxobutanenitrile is C11H11NO2.
What is the molecular weight of 2-(4-Methoxyphenyl)-3-oxobutanenitrile?
The molecular weight of 2-(4-Methoxyphenyl)-3-oxobutanenitrile is 189.08 g/mol.
Where can I buy 2-(4-Methoxyphenyl)-3-oxobutanenitrile?
You can request a quote for 2-(4-Methoxyphenyl)-3-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Methoxyphenyl)-3-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Methoxyphenyl)-3-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.