Benzo[d]thiazol-6-ylboronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.499769-91-4

CAS: 499769-91-4 Cat. No.: B635941 Peso molecular: 179.00 Número EC: 881-447-6

GRADE & PURITY ≥97%

Synonyms

MFCD05664651 | 1,3-Benzothiazol-6-ylboronic acid, AldrichCPR | AB22393 | C7H6BNO2S | benzo[d]thiazol-6-ylboronic acid | DTXSID30405529 | SCHEMBL14905886 | 6-Benzothiazoleboronic Acid | EN300-221437 | A7426 | FT-0768062 | 1,3-BENZOTHIAZOL-6-YLBORONIC ACID;

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

MFCD05664651 | 1, 3-Benzothiazol-6-ylboronic acid, AldrichCPR | AB22393 | C7H6BNO2S | benzo[d]thiazol-6-ylboronic acid | DTXSID30405529 | SCHEMBL14905886 | 6-Benzothiazoleboronic Acid | EN300-221437 | A7426 | FT-0768062 | 1, 3-BENZOTHIAZOL-6-YLBORONIC ACID;

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC2=C(C=C1)N=CS2)(O)O
• IUPAC Name: 1,3-benzothiazol-6-ylboronic acid
• InChIKey: HGXFPSLIIZOVMB-UHFFFAOYSA-N
• INCHI: 1S/C7H6BNO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4,10-11H
• Isómeros SMILES: B(C1=CC2=C(C=C1)N=CS2)(O)O
• CAS alternativo: 499769-91-4
• Peso molecular: 179.00

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: Benzenoids Thiazoles Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - 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: 179.010 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.021 Da
• Monoisotopic Mass: 179.021 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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

XLogP3