3-(1H-imidazol-1-ylmethyl)-4-methoxybenzoic acid , CAS No.932848-47-0

CAS: 932848-47-0 Cat. No.: H1294258 PubChem CID: 24225570

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)O)CN2C=CN=C2
• IUPAC Name: 3-(imidazol-1-ylmethyl)-4-methoxybenzoic acid
• InChIKey: FXQYSEITUGBQOJ-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O3/c1-17-11-3-2-9(12(15)16)6-10(11)7-14-5-4-13-8-14/h2-6,8H,7H2,1H3,(H,15,16)
• Isomeric SMILES: COC1=C(C=C(C=C1)C(=O)O)CN2C=CN=C2
• PubChem CID: 24225570

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Imidazolyl carboxylic acids and derivatives Benzoyl derivatives Anisoles Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Imidazolyl carboxylic acid derivative - Alkyl aryl ether - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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: 232.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 232.085 Da
• Monoisotopic Mass: 232.085 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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