2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

HCID 27290

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Basic information

CAS: 15448-99-4
Standard SMILES: CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: DDIIAJRLFATEEE-UHFFFAOYSA-N
Molecular formula: C8H7NO3S
Average molar mass: 197.21 g/mol
Monoisotopic mass: 197.01466408

Names & identifiers

Preferred name: 2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
IUPAC: 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
English name: N-Methylsaccharin
Molecular formula: C8H7NO3S
Molecular weight: 197.21

Names & synonyms

2-Methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxideRefChem:474754N-Methylsaccharin15448-99-42-Methylbenzo[d]isothiazol-3(2H)-one 1,1-dioxide2-methyl-1,1-dioxo-1,2-benzothiazol-3-oneMFCD00059263NSC 39120T63VBY3AYHCHEMBL1317902-methyl-1,2-benzothiazol-3(2H)-one 1,1-dioxideNSC-39120

Show more names

-one 1,1-dioxideRARECHEM AM UC 0206N-Methylsaccharin>N-Methylsaccharin2-Methylbenzo[d]isothiazol-3(2H)

1,2-Benzisothiazolin-3-one, 2-methyl-, 1,1-dioxide2-Methyl-1,2-benzisothiazole-3(2H)-one-1,1-dioxide1,2-Benzisothiazol-3(2H)-one, 2-methyl-, 1,1-dioxideUNII-T63VBY3AYHMethylsaccharinmethyl saccharineNSC39120EINECS 239-466-7

Database identifiers

CAS: 15448-99-4
PubChem CID: 27290
DTXSID: DTXSID10165639
ChEMBL: CHEMBL131790
UNII: T63VBY3AYH
EC Number: 239-466-7

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 330

Physicochemical properties

Melting point: 131 °C · 131 °C
Boiling point: 366.3 · 366.3±25.0 °C(Predicted)
Density: 1.486 · 1.486±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: -12.83 · -12.83±0.20(Predicted)
color: White to Almost white
FDA UNII: 63 VBY3AYH · T63VBY3AYH
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses2-Methyl-1,1-dioxo-1,2-benzothiazol-3-one of phthalimide and saccharin derivatives with alicyclic amines as cholinesterase, beta-secretase and amyloid beta aggregation inhibitors.