3-(5-(4-Methylphenyl)-1,3-oxazol-2-yl)propanoic acid - ≥95% , CAS No.705962-58-9

CAS: 705962-58-9 Cat. No.: M1063646 Peso molecular: 231.25 Número EC: 890-991-3 PubChem CID: 16227295

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C2=CN=C(O2)CCC(=O)O
• IUPAC Name: 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoic acid
• InChIKey: KUHSHVDXDQXTQG-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO3/c1-9-2-4-10(5-3-9)11-8-14-12(17-11)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• Isómeros SMILES: CC1=CC=C(C=C1)C2=CN=C(O2)CCC(=O)O
• PubChem CID: 16227295
• Peso molecular: 231.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Toluenes 2,5-disubstituted oxazoles Heteroaromatic compounds Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2,5-disubstituted 1,3-oxazole - Toluene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid salt - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic salt - Organic oxide - Organic zwitterion - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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: 231.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 231.09 Da
• Monoisotopic Mass: 231.09 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 261.000
• 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