2-氧代-3(2H)-苯并噻唑乙腈
TL;DR: 2-氧代-3(2H)-苯并噻唑乙腈 (CAS 61516-68-5) is a chemical compound with molecular formula C9H6N2OS and molecular weight 190.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-氧代-3(2H)-苯并噻唑乙腈
2-(2-oxo-1,3-benzothiazol-3-yl)acetonitrile
Also Known As: 2-Oxo-3(2H)-benzothiazolacetonitrile, 3(2H)-Benzothiazoleacetonitrile, 2-oxo-, 2-(2-oxo-1,3-benzothiazol-3-yl)acetonitrile, 2-(2-oxobenzothiazol-3-yl)acetonitrile, 2-oxo-3-benzothiazoline acetonitrile
| Molecular Formula | C9H6N2OS |
|---|---|
| Molecular Weight | 190.02 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 69.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 190.02008 |
| Heavy Atoms | 13 |
| Complexity | 270.0 |
Chemical Identifiers
| CAS Number | 61516-68-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N(C(=O)S2)CC#N |
| InChIKey | TXOKQMSSJAIOPM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-氧代-3(2H)-苯并噻唑乙腈 (CAS 61516-68-5), with molecular formula C9H6N2OS and molecular weight 190.02 g/mol. IUPAC: 2-(2-oxo-1,3-benzothiazol-3-yl)acetonitrile.
Chemical Property Profile of 2-氧代-3(2H)-苯并噻唑乙腈
Property Insights of 2-氧代-3(2H)-苯并噻唑乙腈
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-氧代-3(2H)-苯并噻唑乙腈. The TPSA of 69.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-氧代-3(2H)-苯并噻唑乙腈. Following Lipinski's Rule of Five, 2-氧代-3(2H)-苯并噻唑乙腈 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-氧代-3(2H)-苯并噻唑乙腈?
The CAS number of 2-氧代-3(2H)-苯并噻唑乙腈 is 61516-68-5.
What is the molecular formula of 2-氧代-3(2H)-苯并噻唑乙腈?
The molecular formula of 2-氧代-3(2H)-苯并噻唑乙腈 is C9H6N2OS.
What is the molecular weight of 2-氧代-3(2H)-苯并噻唑乙腈?
The molecular weight of 2-氧代-3(2H)-苯并噻唑乙腈 is 190.02 g/mol.
Where can I buy 2-氧代-3(2H)-苯并噻唑乙腈?
You can request a quote for 2-氧代-3(2H)-苯并噻唑乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-氧代-3(2H)-苯并噻唑乙腈?
Yes, KEHONG BIO provides custom synthesis services for 2-氧代-3(2H)-苯并噻唑乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.