2-(4-Chlorobenzyl)thiazole-4-carboxylic acid - ≥97% , CAS No.477872-93-8

CAS: 477872-93-8 Cat. No.: C184687 Peso molecular: 253.7 Número EC: 868-642-1

GRADE & PURITY ≥97%

Synonyms

477872-93-8|2-(4-chlorobenzyl)-1,3-thiazole-4-carboxylic acid|2-(4-Chlorobenzyl)thiazole-4-carboxylic acid|2-[(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic Acid|Oprea1_580566|SCHEMBL3327057|CUA87293|MFCD02102514|AKOS005069818|2-(4-Chlorobenzyl)thiazol

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

477872-93-8 | 2-(4-chlorobenzyl)-1, 3-thiazole-4-carboxylic acid | 2-(4-Chlorobenzyl)thiazole-4-carboxylic acid | 2-[(4-chlorophenyl)methyl]-1, 3-thiazole-4-carboxylic Acid | Oprea1_580566 | SCHEMBL3327057 | CUA87293 | MFCD02102514 | AKOS005069818 | 2-(4-Chlorobenzyl)thiazol

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CC2=NC(=CS2)C(=O)O)Cl
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
• InChIKey: OSEQLEYPYMSQBU-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
• Isómeros SMILES: C1=CC(=CC=C1CC2=NC(=CS2)C(=O)O)Cl
• Peso molecular: 253.7
• Reaxy-Rn: 18669056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18669056&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Chlorobenzenes 2,4-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (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

• Peso molecular: 253.710 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 252.996 Da
• Monoisotopic Mass: 252.996 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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