2-(4-(1-Methylethyl)phenyl)-4-thiazolecarboxylic acid - ≥98% , CAS No.115311-26-7

CAS: 115311-26-7 Cat. No.: M1030969 Peso molecular: 247.31 Número EC: 977-794-9 PubChem CID: 15623076

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC=C(C=C1)C2=NC(=CS2)C(=O)O
• IUPAC Name: 2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxylic acid
• InChIKey: CASMWKSPVZDRCY-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-8H,1-2H3,(H,15,16)
• Isómeros SMILES: CC(C)C1=CC=C(C=C1)C2=NC(=CS2)C(=O)O
• PubChem CID: 15623076
• Peso molecular: 247.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Thiazolecarboxylic acids and derivatives 2,4-disubstituted thiazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Phenylpropane - Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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: 247.310 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 247.067 Da
• Monoisotopic Mass: 247.067 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• 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