N-Methylsaccharin - ≥98%(GC) , CAS No.15448-99-4

CAS: 15448-99-4 Cat. No.: N159151 Formula: C₈H₇NO₃S Peso molecolare: 197.21 Beilstein Registry Number: 27(1)218 Numero EC: 239-466-7

GRADE & PURITY ≥98%(GC)

Synonyms

2-methyl-1,1-dioxo-1,2-benzothiazol-3-one | 2-methyl-1,1-dioxo-benzo[d]isothiazol-3-one | EINECS 239-466-7 | SY053783 | DTXSID10165639 | 2-Methyl-1,1-dioxide | SCHEMBL107126 | NSC 39120 | Q27289719 | D78426 | AI3-23674 | M0427 | 2-methyl-2,3-dihydro-1,2-b

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

2-methyl-1,1-dioxo-1,2-benzothiazol-3-one | 2-methyl-1,1-dioxo-benzo[d]isothiazol-3-one | EINECS 239-466-7 | SY053783 | DTXSID10165639 | 2-Methyl-1,1-dioxide | SCHEMBL107126 | NSC 39120 | Q27289719 | D78426 | AI3-23674 | M0427 | 2-methyl-2,3-dihydro-1,2-b

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

504753354

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753354

Sorrisi canonici

CN1C(=O)C2=CC=CC=C2S1(=O)=O

IUPAC Name

2-methyl-1,1-dioxo-1,2-benzothiazol-3-one

InChIKey

DDIIAJRLFATEEE-UHFFFAOYSA-N

INCHI

1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3

Isomeri SMILES

CN1C(=O)C2=CC=CC=C2S1(=O)=O

Peso molecolare

197.21

Beilstein

27(1)218

Reaxy-Rn

162901

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162901&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Organosulfonic acids and derivatives Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Obiettivi associati (umani)

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

Discover Target: CA9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 131 °C
• Peso molecolare: 197.210 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 197.015 Da
• Monoisotopic Mass: 197.015 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 15448-99-4, the molecular formula is C8H7NO3S, and the molecular weight is 197.21 g/mol. InChIKey DDIIAJRLFATEEE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.