6-Hydroxybenzothiazole - ≥95% , CAS No.13599-84-3

CAS: 13599-84-3 Cat. No.: H157270 分子式: C₇H₅NOS 分子量: 151.18 EC番号: 966-073-4

GRADE & PURITY ≥95%

Synonyms

benzothiazol-6-ol | benzo[d]thiazol-6-ol | DTXSID50159613 | FS-3284 | SCHEMBL23069 | J-518792 | 1,3-benzothiazol-6-ol | InChI=1/C7H5NOS/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9 | AKOS006275129 | AR-009/42290057 | 6-Benzothiazolol | ORIIXCOYEOIFSN-UHFFFAOYSA-N | A

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

benzothiazol-6-ol | benzo[d]thiazol-6-ol | DTXSID50159613 | FS-3284 | SCHEMBL23069 | J-518792 | 1,3-benzothiazol-6-ol | InChI=1/C7H5NOS/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9 | AKOS006275129 | AR-009/42290057 | 6-Benzothiazolol | ORIIXCOYEOIFSN-UHFFFAOYSA-N | A

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• パブケム・シド: 504757367
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504757367
• カノニカル・スマイル: C1=CC2=C(C=C1O)SC=N2
• IUPAC Name: 1,3-benzothiazol-6-ol
• InChIKey: ORIIXCOYEOIFSN-UHFFFAOYSA-N
• INCHI: 1S/C7H5NOS/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9H
• 異性体SMILES: C1=CC2=C(C=C1O)SC=N2
• 分子量: 151.18
• Reaxy-Rn: 116380
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=116380&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: 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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 融点（°C）: 187 °C
• 分子量: 151.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 151.009 Da
• Monoisotopic Mass: 151.009 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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