2-(4-(Dimethylamino)phenyl)thiazole-4-carboxylic acid - ≥98% , CAS No.955400-50-7

CAS: 955400-50-7 Cat. No.: D196069 Peso molecular: 248.3

GRADE & PURITY ≥98%

Synonyms

955400-50-7|2-(4-(Dimethylamino)phenyl)thiazole-4-carboxylic acid|2-(4-Dimethylaminophenyl)-1,3-thiazole-4-carboxylic acid|2-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxylic acid|SCHEMBL3435562|2-(4-(Dimethylamino)phenyl)-thiazole-4-carboxylic acid|DTX

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

955400-50-7 | 2-(4-(Dimethylamino)phenyl)thiazole-4-carboxylic acid | 2-(4-Dimethylaminophenyl)-1, 3-thiazole-4-carboxylic acid | 2-[4-(dimethylamino)phenyl]-1, 3-thiazole-4-carboxylic acid | SCHEMBL3435562 | 2-(4-(Dimethylamino)phenyl)-thiazole-4-carboxylic acid | DTX

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=CC=C(C=C1)C2=NC(=CS2)C(=O)O
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxylic acid
• InChIKey: CSXUFSBJQHZIIV-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O2S/c1-14(2)9-5-3-8(4-6-9)11-13-10(7-17-11)12(15)16/h3-7H,1-2H3,(H,15,16)
• Isómeros SMILES: CN(C)C1=CC=C(C=C1)C2=NC(=CS2)C(=O)O
• Peso molecular: 248.3
• Reaxy-Rn: 33249741
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33249741&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: Dialkylarylamines Aniline and substituted anilines 2,4-disubstituted thiazoles Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tertiary aliphatic/aromatic amine - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid - Tertiary amine - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - 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: 248.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 248.062 Da
• Monoisotopic Mass: 248.062 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• 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