Benzothiazoline - ≥95% , CAS No.4433-52-7

CAS: 4433-52-7 Cat. No.: B1061483 Fórmula: C₇H₇NS Peso molecular: 137.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1NC2=CC=CC=C2S1
• IUPAC Name: 2,3-dihydro-1,3-benzothiazole
• InChIKey: WOHLSTOWRAOMSG-UHFFFAOYSA-N
• INCHI: 1S/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-4,8H,5H2
• Peso molecular: 137.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Secondary alkylarylamines Alkylarylthioethers Benzenoids Thiazoles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-thiazole - 1,2-benzothiazole - 1,3-benzothiazole - Aryl thioether - Secondary aliphatic/aromatic amine - Alkylarylthioether - Benzenoid - Thiazole - Secondary amine - Azacycle - Thioether - Amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 137.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.03 Da
• Monoisotopic Mass: 137.03 Da
• Topological Polar Surface Area: 37.300 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

Referencias

1. Jiaxin Wu, Leyan Wang, Han Lu, Yujia Huo, Zhaoyang Guo, Yuanyuan Cheng, Yunan Li, Yinsong Wang, Chunyu Li.  (2025)  Inulin Hydrogel Loaded with Self-Assembled Nanoparticles of Curcumin and Glycyrrhizic Acid for Inflammatory Bowel Disease Treatment via Anti-Inflammation, Antioxidation, and Microbiota Modulation.  MOLECULAR PHARMACEUTICS,      [PMID:40834355] [10.1021/acs.molpharmaceut.5c00383]

2. Qiyuan Feng, Hesheng Wang, Xinyu Yang, Linna Wang, Tian Li, Limin Guo, Silong Jia, Yaqian Yang, Youwei Yu, Shaoying Zhang.  (2025)  Tannic Acid-Modified Sodium Caseinate Pickering Emulsion Coatings: Characterization, Enhanced Mechanical/Antibacterial Properties, and Application in Cherry Tomato Preservation.  Foods,  14  (18): (3190).  [PMID:41008161] [10.3390/foods14183190]