5-Chloro-2-methyl-4-isothiazolin-3-one
TL;DR: 5-Chloro-2-methyl-4-isothiazolin-3-one (CAS 26172-55-4) is a chemical compound with molecular formula C4H4ClNOS and molecular weight 148.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-chloro-2-methyl-1,2-thiazol-3-one
Also Known As: 5-Chloro-2-methyl-4-isothiazolin-3-one, Methylchloroisothiazolinone, CMIT, Bioace, Kathon IXE
| Molecular Formula | C4H4ClNOS |
|---|---|
| Molecular Weight | 148.97 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 148.97021 |
| Heavy Atoms | 8 |
| Complexity | 156.0 |
| Melting Point | 54-55 °C |
| Density | For a mixture of 5-chloro-2-methyl-3(2H)-isothiazolone and 2-methyl-3(2H)-isothiazolone: Clear light amber liquid; density: 1.256 - 1.296 g/mL at 20-25 °C; viscosity: 11.4 cP at 25.7 °C |
| Solubility | Solubility in g/100 mL solvent: water, infinite |
| Vapor Pressure | 0.018 mm Hg at 25 °C |
Chemical Identifiers
| CAS Number | 26172-55-4 |
|---|---|
| SMILES | CN1C(=O)C=C(S1)Cl |
| InChIKey | DHNRXBZYEKSXIM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Chloro-2-methyl-4-isothiazolin-3-one (CAS 26172-55-4), with molecular formula C4H4ClNOS and molecular weight 148.97 g/mol. IUPAC: 5-chloro-2-methyl-1,2-thiazol-3-one.
Chemical Property Profile of 5-Chloro-2-methyl-4-isothiazolin-3-one
Property Insights of 5-Chloro-2-methyl-4-isothiazolin-3-one
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Chloro-2-methyl-4-isothiazolin-3-one. With a topological polar surface area (TPSA) of 45.6 Ų, 5-Chloro-2-methyl-4-isothiazolin-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Chloro-2-methyl-4-isothiazolin-3-one has 0 hydrogen bond donor(s) and 2 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 5-Chloro-2-methyl-4-isothiazolin-3-one?
The CAS number of 5-Chloro-2-methyl-4-isothiazolin-3-one is 26172-55-4.
What is the molecular formula of 5-Chloro-2-methyl-4-isothiazolin-3-one?
The molecular formula of 5-Chloro-2-methyl-4-isothiazolin-3-one is C4H4ClNOS.
What is the molecular weight of 5-Chloro-2-methyl-4-isothiazolin-3-one?
The molecular weight of 5-Chloro-2-methyl-4-isothiazolin-3-one is 148.97 g/mol.
Where can I buy 5-Chloro-2-methyl-4-isothiazolin-3-one?
You can request a quote for 5-Chloro-2-methyl-4-isothiazolin-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Chloro-2-methyl-4-isothiazolin-3-one?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-2-methyl-4-isothiazolin-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.