5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride
TL;DR: 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride (CAS 26530-03-0) is a chemical compound with molecular formula C4H5Cl2NOS and molecular weight 184.95 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;hydrochloride
Also Known As: 5-Chloro-2-methyl-2H-isothiazol-3-one hydrochloride, 3-Chloromethyl-phenol, 3(2H)-Isothiazolone, 5-chloro-2-methyl-, hydrochloride, 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride, 5-chloro-2-methyl-1,2-thiazol-3-one;hydrochloride
| Molecular Formula | C4H5Cl2NOS |
|---|---|
| Molecular Weight | 184.95 g/mol |
| LogP | 1.52 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 184.94688 |
| Heavy Atoms | 9 |
| Complexity | 156.0 |
Chemical Identifiers
| CAS Number | 26530-03-0 |
|---|---|
| SMILES | CN1C(=O)C=C(S1)Cl.Cl |
| InChIKey | RGVYUPIYFIVQDS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride (CAS 26530-03-0), with molecular formula C4H5Cl2NOS and molecular weight 184.95 g/mol. IUPAC: 5-chloro-2-methyl-1,2-thiazol-3-one;hydrochloride.
Chemical Property Profile of 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride
Property Insights of 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride
The XLogP value of 1.52 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride. With a topological polar surface area (TPSA) of 45.6 Ų, 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride has 1 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 hydrochloride?
The CAS number of 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride is 26530-03-0.
What is the molecular formula of 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride?
The molecular formula of 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride is C4H5Cl2NOS.
What is the molecular weight of 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride?
The molecular weight of 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride is 184.95 g/mol.
Where can I buy 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride?
You can request a quote for 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride 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 hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.