3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile
TL;DR: 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile (CAS 16607-57-1) is a chemical compound with molecular formula C11H11ClN2O and molecular weight 222.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile
Also Known As: 3-(4-chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile, 3-(4-chlorophenyl)-2-dimethylamino-3-oxo-propanenitrile
| Molecular Formula | C11H11ClN2O |
|---|---|
| Molecular Weight | 222.06 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 44.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 222.05598 |
| Heavy Atoms | 15 |
| Complexity | 274.0 |
Chemical Identifiers
| CAS Number | 16607-57-1 |
|---|---|
| SMILES | CN(C)C(C#N)C(=O)C1=CC=C(C=C1)Cl |
| InChIKey | VUHFBNFIKJJYKD-UHFFFAOYSA-N |
Product Overview
3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile (CAS 16607-57-1), with molecular formula C11H11ClN2O and molecular weight 222.06 g/mol. IUPAC: 3-(4-chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile.
Chemical Property Profile of 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile
Property Insights of 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile. With a topological polar surface area (TPSA) of 44.1 Ų, 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile 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-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile?
The CAS number of 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile is 16607-57-1.
What is the molecular formula of 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile?
The molecular formula of 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile is C11H11ClN2O.
What is the molecular weight of 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile?
The molecular weight of 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile is 222.06 g/mol.
Where can I buy 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile?
You can request a quote for 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.