Acibenzolar-S-Methyl
TL;DR: Acibenzolar-S-Methyl (CAS 135158-54-2) is a chemical compound with molecular formula C8H6N2OS2 and molecular weight 209.99216 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
S-methyl 1,2,3-benzothiadiazole-7-carbothioate
Also Known As: Acibenzolar-S-Methyl, Actigard, Benzothiadiazole, Bendicar, Bion
Application Areas
Top 5 of 20 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H6N2OS2 |
| Molecular Weight | 209.99216 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 96.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 209.99216 Da |
| Heavy Atoms | 13 |
| Complexity | 212.0 |
| Melting Point | 132.9 °C |
| Boiling Point | Approx 267 °C |
| Density | 1.54X10+3 g/cu cm @ 22 °C |
| Vapor Pressure | 0.0000033 [mmHg] |
| Solubility | Solubility in methanol 4.2, ethyl acetate 25, n-hexane 1.3, toluene 36, n-octanol 5.4, acetone 28, dichloromethane 160 (all in g/l, 25 °C). |
| SMILES | CSC(=O)C1=C2C(=CC=C1)N=NS2 |
| InChIKey | UELITFHSCLAHKR-UHFFFAOYSA-N |
Chemical Property Profile of Acibenzolar-S-Methyl
Property Insights of Acibenzolar-S-Methyl
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acibenzolar-S-Methyl. The TPSA of 96.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Acibenzolar-S-Methyl. Following Lipinski's Rule of Five, Acibenzolar-S-Methyl has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Acibenzolar-S-Methyl?
The CAS number of Acibenzolar-S-Methyl is 135158-54-2.
What is the molecular formula of Acibenzolar-S-Methyl?
The molecular formula of Acibenzolar-S-Methyl is C8H6N2OS2.
What is the molecular weight of Acibenzolar-S-Methyl?
The molecular weight of Acibenzolar-S-Methyl is 209.99216 g/mol.
Where can I buy Acibenzolar-S-Methyl?
You can request a quote for Acibenzolar-S-Methyl directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Acibenzolar-S-Methyl?
Yes, CoreyChem provides custom synthesis services for Acibenzolar-S-Methyl and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.