6-Ethoxy-2-mercaptobenzothiazole - ≥98% , CAS No.120-53-6

CAS: 120-53-6 Cat. No.: E166497 Fórmula: C₉H₉NOS₂ Peso molecular: 211.3 Número CE: 204-405-5

GRADE & PURITY ≥98%

Synonyms

6-Ethoxy-1,3-benzothiazol-2-yl hydrosulfide # | BDBM50436622 | 6-Ethoxy-2-mercaptobenzothiazole | 6-ethoxy-2-mercapto-benzothiazole | AKOS003398457 | AKOS022429739 | DTXSID2059512 | SMR002048618 | 6-Ethoxy-2-benzothiazolethiol | F8889-9355 | WLN: T56 BN D

Storage

Room temperature

Shipped In

Normal

Visão geral

6-Ethoxy-2-mercaptobenzothiazole is a potential matrix for matrix-assisted laser desorption mass spectrometry for accurate mass determination of biomolecules

application：

6-Ethoxy-2-mercaptobenzothiazole is used as a reagent in the preparation of nitrothiazolythio benzothiazoles as carbon-junction N-terminal kinase inhibitors. It is used in the synthesis of active pharmaceutical ingredients. Further, it serves as a matrix-assisted laser desorption mass spectrometry for bio molecules mass determination.

Specifications

Sinónimos

6-Ethoxy-1,3-benzothiazol-2-yl hydrosulfide # | BDBM50436622 | 6-Ethoxy-2-mercaptobenzothiazole | 6-ethoxy-2-mercapto-benzothiazole | AKOS003398457 | AKOS022429739 | DTXSID2059512 | SMR002048618 | 6-Ethoxy-2-benzothiazolethiol | F8889-9355 | WLN: T56 BN D

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488191227
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191227
• Sorrisos canónicos: CCOC1=CC2=C(C=C1)NC(=S)S2
• IUPAC Name: 6-ethoxy-3H-1,3-benzothiazole-2-thione
• InChIKey: HOASVNMVYBSLSU-UHFFFAOYSA-N
• INCHI: 1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
• SMILES isoméricas: CCOC1=CC2=C(C=C1)NC(=S)S2
• WGK Alemanha: 3
• RTECS: DL6498000
• Peso molecular: 211.3
• Reaxy-Rn: 152313
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=152313&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: Alkyl aryl ethers Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Alkyl aryl ether - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Ether - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

PRKAA2 Tchem AMP-activated protein kinase, alpha-2 subunit (1328 Activities)

Discover Target: PRKAA2

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

PSMB8 Tclin Proteasome subunit beta type-8 (743 Activities)

Discover Target: PSMB8

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

Alvos associados (não humanos)

ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water.
• Ponto de fusão (°C): 196-201℃
• Peso molecular: 211.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 211.013 Da
• Monoisotopic Mass: 211.013 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 210.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 120-53-6, the molecular formula is C9H9NOS2, and the molecular weight is 211.3 g/mol. InChIKey HOASVNMVYBSLSU-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.