Benzothiazole - ≥96% , CAS No.95-16-9

CAS: 95-16-9 Cat. No.: B104854 분자식: C₇H₅NS 분자량: 135.19 Beilstein Registry Number: 109468 EC 번호: 202-396-2

등급 & 순도 ≥96%

Synonyms

AKOS000120178 | NCGC00257070-01 | Benzothiazole, Vetec(TM) reagent grade, 96% | D77749 | EC 202-396-2 | FT-0662581 | Benzothiazole, analytical standard | CCRIS 7893 | SCHEMBL9304593 | FEMA No. 3256 | HSDB 2796 | AI3-05742 | Benzosulfonazole | NCGC00091399

Storage

Room temperature,Argon charged

Shipped In

Normal

사양

동의어

AKOS000120178 | NCGC00257070-01 | Benzothiazole, Vetec(TM) reagent grade, 96% | D77749 | EC 202-396-2 | FT-0662581 | Benzothiazole, analytical standard | CCRIS 7893 | SCHEMBL9304593 | FEMA No. 3256 | HSDB 2796 | AI3-05742 | Benzosulfonazole | NCGC00091399

사양 및 순도

≥96%

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥96%

이름과 식별자

Pubchem Sid

504751273

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751273

정식 스마일

C1=CC=C2C(=C1)N=CS2

IUPAC Name

1,3-benzothiazole

InChIKey

IOJUPLGTWVMSFF-UHFFFAOYSA-N

INCHI

1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

이성체 SMILES

C1=CC=C2C(=C1)N=CS2

WGK 독일

2

RTECS

DL0875000

UN 번호

2810

분자량

135.19

Beilstein

109468

Reaxy-Rn

109468

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109468&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: 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: benzothiazoles

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

관련 대상(인간)

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

Discover Target: PRKAA2

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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HCT-116 (91556 Activities)

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Lymphoblastoid cell (5959 Activities)

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NCI-H522 (44358 Activities)

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

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Slightly soluble in water. Soluble in alcohol, carbon disulfide
• 감도: Light & air sensitive.
• 굴절률: 1.6379
• 발화점(°F): 224.6 °F
• 발화점(°C): 107 °C
• 끓는점(°C): 231°C
• 녹는점(°C): 2°C
• 분자량: 135.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.014 Da
• Monoisotopic Mass: 135.014 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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