3-(Carboxymethyl)benzothiazolium Bromide - ≥97%(T) , CAS No.74385-09-4

CAS: 74385-09-4 Cat. No.: C153488 Peso molecular: 274.13 Número EC: 621-059-4

GRADE & PURITY ≥97%(T)

Synonyms

AKOS015889367 | 3-carboxymethyl benzothiazolium bromide | D89418 | 3-(Carboxymethyl)benzo[d]thiazol-3-iumbromide | SCHEMBL2951033 | 3-(Carboxymethyl)benzo[d]thiazol-3-ium bromide | A915622 | 3-(Carboxymethyl)benzothiazolium bromide | FT-0641514 | DTXSID20

Storage

Room temperature

Shipped In

Normal

Descripción general

3-(Carboxymethyl)benzothiazolium bromide, a halogenated building block, is a thiazole derivative.3-(Carboxymethyl)benzothiazolium bromide (3-(carboxymethyl)-2-methylbenzothiazolium bromide) is a benzothiazolium salt. Synthesis of 3-(carboxymethyl)benzothiazolium bromide has been reported. It can be prepared by reacting 2-methylbenzothiazole with bromoacetic acid.

Specifications

Sinónimos

AKOS015889367 | 3-carboxymethyl benzothiazolium bromide | D89418 | 3-(Carboxymethyl)benzo[d]thiazol-3-iumbromide | SCHEMBL2951033 | 3-(Carboxymethyl)benzo[d]thiazol-3-ium bromide | A915622 | 3-(Carboxymethyl)benzothiazolium bromide | FT-0641514 | DTXSID20

Especificaciones y pureza

≥97%(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(T)

Nombres e identificadores

• Pubchem Sid: 504767339
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767339
• Sonrisas canónicas: C1=CC=C2C(=C1)[N+](=CS2)CC(=O)O.[Br-]
• IUPAC Name: 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid;bromide
• InChIKey: UEINBJHBQWSAHA-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO2S.BrH/c11-9(12)5-10-6-13-8-4-2-1-3-7(8)10;/h1-4,6H,5H2;1H
• Isómeros SMILES: C1=CC=C2C(=C1)[N+](=CS2)CC(=O)O.[Br-]
• WGK Alemania: 3
• Peso molecular: 274.13
• Reaxy-Rn: 13593084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13593084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzothiazoles Benzenoids Thiazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - 1,3-benzothiazole - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic salt - Organic oxide - Organic bromide salt - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Solubilidad: Solubility in hot Water:very faint turbidity
• Peso molecular: 274.140 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 272.946 Da
• Monoisotopic Mass: 272.946 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 210.000
• 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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