3-(5-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid , CAS No.41405-50-9

CAS: 41405-50-9 Cat. No.: C1329084 Molecular Weight: 241.63 PubChem CID: 4396579

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Cl)N(C(=O)O2)CCC(=O)O
• IUPAC Name: 3-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
• InChIKey: ODWSXTKSQNMMMQ-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClNO4/c11-6-1-2-8-7(5-6)12(10(15)16-8)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)
• Isomeric SMILES: C1=CC2=C(C=C1Cl)N(C(=O)O2)CCC(=O)O
• PubChem CID: 4396579
• Molecular Weight: 241.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Benzenoids Aryl chlorides Oxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Oxazole - Carboxylic acid derivative - Oxacycle - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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

Chemical and Physical Properties

• Molecular Weight: 241.630 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 241.014 Da
• Monoisotopic Mass: 241.014 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 309.000
• 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