3-(2-Thienyl)-1,2,4-oxadiazole-5-propanoic acid - ≥97% , CAS No.500025-29-6

CAS: 500025-29-6 Cat. No.: T1366254 Molecular Weight: 224.24 EC Number: 196-341-9 PubChem CID: 2811301

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1)C2=NOC(=N2)CCC(=O)O
• IUPAC Name: 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid
• InChIKey: KXJGVLSBXNIPCO-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O3S/c12-8(13)4-3-7-10-9(11-14-7)6-2-1-5-15-6/h1-2,5H,3-4H2,(H,12,13)
• Isomeric SMILES: C1=CSC(=C1)C2=NOC(=N2)CCC(=O)O
• PubChem CID: 2811301
• Molecular Weight: 224.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-oxadiazoles
• Alternative Parents: Thiophenes Heteroaromatic compounds Oxacyclic 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: 1,2,4-oxadiazole - Thiophene - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 2, and 4, respectively.
• 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: 224.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 224.026 Da
• Monoisotopic Mass: 224.026 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• 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