2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile
TL;DR: 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile (CAS 339097-02-8) is a chemical compound with molecular formula C7H9ClN2O and molecular weight 172.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2E)-4-chloro-2-(dimethylaminomethylidene)-3-oxobutanenitrile
Also Known As: 2-(2-chloroacetyl)-3-(dimethylamino)acrylonitrile, chloroacetyldimethylaminoacrylonitrile, (2E)-4-chloro-2-[(dimethylamino)methylidene]-3-oxobutanenitrile, (2E)-4-chloro-2-(dimethylaminomethylidene)-3-oxobutanenitrile, 2-(2-Chloroacetyl)-3-(dimethylamino) acrylonitrile
| Molecular Formula | C7H9ClN2O |
|---|---|
| Molecular Weight | 172.04 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 44.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 172.04034 |
| Heavy Atoms | 11 |
| Complexity | 224.0 |
Chemical Identifiers
| CAS Number | 339097-02-8 |
|---|---|
| SMILES | CN(C)/C=C(\C#N)/C(=O)CCl |
| InChIKey | DJJKVSPVOUDFGM-AATRIKPKSA-N |
Product Overview
2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile (CAS 339097-02-8), with molecular formula C7H9ClN2O and molecular weight 172.04 g/mol. IUPAC: (2E)-4-chloro-2-(dimethylaminomethylidene)-3-oxobutanenitrile.
Chemical Property Profile of 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile
Property Insights of 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile. With a topological polar surface area (TPSA) of 44.1 Ų, 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile 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-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile?
The CAS number of 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile is 339097-02-8.
What is the molecular formula of 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile?
The molecular formula of 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile is C7H9ClN2O.
What is the molecular weight of 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile?
The molecular weight of 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile is 172.04 g/mol.
Where can I buy 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile?
You can request a quote for 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-Chloroacetyl)-3-(dimethylamino)acrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.