3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid - ≥95% , CAS No.919467-05-3

CAS: 919467-05-3 Cat. No.: M1016984 Molecular Weight: 186.230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=CN=C1SCCC(=O)O
• IUPAC Name: 3-(1-methylimidazol-2-yl)sulfanylpropanoic acid
• InChIKey: JKKIPPPFLUDUCK-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O2S/c1-9-4-3-8-7(9)12-5-2-6(10)11/h3-4H,2,5H2,1H3,(H,10,11)
• Molecular Weight: 186.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Imidazolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Imidazolyl carboxylic acids and derivatives
• Alternative Parents: Alkylarylthioethers N-substituted imidazoles Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazolyl carboxylic acid derivative - Aryl thioether - Alkylarylthioether - N-substituted imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole 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

Chemical and Physical Properties

• Molecular Weight: 186.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 186.046 Da
• Monoisotopic Mass: 186.046 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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