2-(1,4-Diazepan-1-yl)benzo[d]thiazole 2,2,2-trifluoroacetate - ≥95% , CAS No.1185033-39-9

CAS: 1185033-39-9 Cat. No.: D1005916 Peso molecular: 347.36 PubChem CID: 46736895

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: C1CNCCN(C1)C2=NC3=CC=CC=C3S2.C(=O)(C(F)(F)F)O
• IUPAC Name: 2-(1,4-diazepan-1-yl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid
• InChIKey: OVHPAXOQKSKRPR-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3S.C2HF3O2/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15;3-2(4,5)1(6)7/h1-2,4-5,13H,3,6-9H2;(H,6,7)
• Isómeros SMILES: C1CNCCN(C1)C2=NC3=CC=CC=C3S2.C(=O)(C(F)(F)F)O
• PubChem CID: 46736895
• Peso molecular: 347.36

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: Dialkylarylamines 1,4-diazepanes Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: 1,3-benzothiazole - Dialkylarylamine - 1,4-diazepane - Diazepane - Benzenoid - 1,3-thiazol-2-amine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Azole - Thiazole - Heteroaromatic compound - Tertiary amine - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organooxygen compound - Organic oxide - Organohalogen compound - Organofluoride - Carbonyl group - Organic oxygen compound - Alkyl halide - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl fluoride - 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: 347.360 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 347.092 Da
• Monoisotopic Mass: 347.092 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 320.000
• 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: 2

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