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

CAS: 39091-01-5 Cat. No.: P119082 Molecular Weight: 220.25 EC Number: 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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761746
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761746
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 244-248°
• Molecular Weight: 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