N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one
TL;DR: N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one (CAS 7035-94-1) is a chemical compound with molecular formula C8H7NO2S and molecular weight 181.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(hydroxymethyl)-1,2-benzothiazol-3-one
Also Known As: N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one, 2-(hydroxymethyl)-1,2-benzothiazol-3-one, 2-(Hydroxymethyl)-1,2-benzothiazol-3(2H)-one, J2.718.171F, 2-(hydroxymethyl)benzo[d]isothiazol-3(2H)-one
| Molecular Formula | C8H7NO2S |
|---|---|
| Molecular Weight | 181.02 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 65.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 181.01974 |
| Heavy Atoms | 12 |
| Complexity | 197.0 |
Chemical Identifiers
| CAS Number | 7035-94-1 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)N(S2)CO |
| InChIKey | CUNHGCGTIAEQRA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one (CAS 7035-94-1), with molecular formula C8H7NO2S and molecular weight 181.02 g/mol. IUPAC: 2-(hydroxymethyl)-1,2-benzothiazol-3-one.
Chemical Property Profile of N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one
Property Insights of N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one. The TPSA of 65.8 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one. Following Lipinski's Rule of Five, N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one has 1 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 N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one?
The CAS number of N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one is 7035-94-1.
What is the molecular formula of N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one?
The molecular formula of N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one is C8H7NO2S.
What is the molecular weight of N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one?
The molecular weight of N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one is 181.02 g/mol.
Where can I buy N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one?
You can request a quote for N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one?
Yes, KEHONG BIO provides custom synthesis services for N-(Hydroxymethyl)-1,2-benzisothiazolin-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.