3-Isocyanato-5-methyl-1,2-benzothiazole
TL;DR: 3-Isocyanato-5-methyl-1,2-benzothiazole (CAS 115991-76-9) 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.
3-isocyanato-5-methyl-1,2-benzothiazole
Also Known As: 3-Isocyanato-5-methyl-1,2-benzothiazole, 1,2-Benzisothiazole,3-isocyanato-5-methyl-, 1,2-Benzisothiazole, 3-isocyanato-5-methyl-, 1,2-Benzisothiazole,3-isocyanato-5-methyl, 9-isocyanato-3-methyl-7-thia-8-azabicyclo[4.3.0]nona-2,4,8,10-tetraene
| Molecular Formula | C9H6N2OS |
|---|---|
| Molecular Weight | 190.02 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 70.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 190.02008 |
| Heavy Atoms | 13 |
| Complexity | 240.0 |
Chemical Identifiers
| CAS Number | 115991-76-9 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)SN=C2N=C=O |
| InChIKey | MJGPPXRKKBOYJU-UHFFFAOYSA-N |
Product Overview
3-Isocyanato-5-methyl-1,2-benzothiazole (CAS 115991-76-9), with molecular formula C9H6N2OS and molecular weight 190.02 g/mol. IUPAC: 3-isocyanato-5-methyl-1,2-benzothiazole.
Chemical Property Profile of 3-Isocyanato-5-methyl-1,2-benzothiazole
Property Insights of 3-Isocyanato-5-methyl-1,2-benzothiazole
The XLogP value of 3.8 indicates that 3-Isocyanato-5-methyl-1,2-benzothiazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Isocyanato-5-methyl-1,2-benzothiazole. Following Lipinski's Rule of Five, 3-Isocyanato-5-methyl-1,2-benzothiazole 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 3-Isocyanato-5-methyl-1,2-benzothiazole?
The CAS number of 3-Isocyanato-5-methyl-1,2-benzothiazole is 115991-76-9.
What is the molecular formula of 3-Isocyanato-5-methyl-1,2-benzothiazole?
The molecular formula of 3-Isocyanato-5-methyl-1,2-benzothiazole is C9H6N2OS.
What is the molecular weight of 3-Isocyanato-5-methyl-1,2-benzothiazole?
The molecular weight of 3-Isocyanato-5-methyl-1,2-benzothiazole is 190.02 g/mol.
Where can I buy 3-Isocyanato-5-methyl-1,2-benzothiazole?
You can request a quote for 3-Isocyanato-5-methyl-1,2-benzothiazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isocyanato-5-methyl-1,2-benzothiazole?
Yes, KEHONG BIO provides custom synthesis services for 3-Isocyanato-5-methyl-1,2-benzothiazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.