2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile
TL;DR: 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile (CAS 208938-40-3) is a chemical compound with molecular formula C12H11N3S and molecular weight 229.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
Also Known As: 2-benzothiazol-2-yl-3-dimethylaminoacrylonitrile, 2-(benzo[d]thiazol-2-yl)-3-(dimethylamino) acrylonitrile, 2-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
| Molecular Formula | C12H11N3S |
|---|---|
| Molecular Weight | 229.07 g/mol |
| LogP | 2.72238 |
| Topological Polar Surface Area | 39.92 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 229.06737 |
| Heavy Atoms | 16 |
| Complexity | 542.20654 |
Chemical Identifiers
| CAS Number | 208938-40-3 |
|---|---|
| SMILES | CN(C)C=C(C#N)C1=NC2=CC=CC=C2S1 |
Product Overview
2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile (CAS 208938-40-3), with molecular formula C12H11N3S and molecular weight 229.07 g/mol. IUPAC: 2-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile.
Chemical Property Profile of 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile
Property Insights of 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile
The XLogP value of 2.72238 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile. With a topological polar surface area (TPSA) of 39.92 Ų, 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile has 0 hydrogen bond donor(s) and 4 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-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile?
The CAS number of 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile is 208938-40-3.
What is the molecular formula of 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile?
The molecular formula of 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile is C12H11N3S.
What is the molecular weight of 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile?
The molecular weight of 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile is 229.07 g/mol.
Where can I buy 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile?
You can request a quote for 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Benzothiazol-2-yl-3-dimethylaminoacrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.