[2-(3-Methoxy-phenyl)-thiazol-4-yl]-acetic acid - ≥97% , CAS No.885272-50-4

CAS: 885272-50-4 Cat. No.: M1063099 Peso molecular: 249.28 PubChem CID: 2081070

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC(=C1)C2=NC(=CS2)CC(=O)O
• IUPAC Name: 2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• InChIKey: ONHLUKAWQAXVPL-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3S/c1-16-10-4-2-3-8(5-10)12-13-9(7-17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• Isómeros SMILES: COC1=CC=CC(=C1)C2=NC(=CS2)CC(=O)O
• PubChem CID: 2081070
• Peso molecular: 249.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers 2,4-disubstituted thiazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene 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: 249.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.046 Da
• Monoisotopic Mass: 249.046 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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