2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid - ≥97% , CAS No.39091-01-5

CAS: 39091-01-5 Cat. No.: P119082 Peso molecular: 220.25 Número EC: 624-439-8

GRADE & PURITY ≥97%

Synonyms

2-(3-Pyridyl)-4-methyl-thiazole-5-Carboxylic Acid | 2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid | 4-Methyl-2-(3-pyridinyl)-5-thiazolecarboxylic acid | AM20051137 | SCHEMBL595294 | BCP27280 | BB 0238578 | 4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carbo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-(3-Pyridyl)-4-methyl-thiazole-5-Carboxylic Acid | 2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid | 4-Methyl-2-(3-pyridinyl)-5-thiazolecarboxylic acid | AM20051137 | SCHEMBL595294 | BCP27280 | BB 0238578 | 4-methyl-2-(pyridin-3-yl)-1, 3-thiazole-5-carbo

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504761746
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761746
• Sonrisas canónicas: CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)O
• IUPAC Name: 4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
• InChIKey: CJLQNROYBZEUGH-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O2S/c1-6-8(10(13)14)15-9(12-6)7-3-2-4-11-5-7/h2-5H,1H3,(H,13,14)
• Isómeros SMILES: CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)O
• WGK Alemania: 3
• Peso molecular: 220.25
• Reaxy-Rn: 984549
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=984549&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: 2,4,5-trisubstituted thiazoles Pyridines and derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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

• Punto de fusión (°C): 244-248°
• Peso molecular: 220.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 220.031 Da
• Monoisotopic Mass: 220.031 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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