3-(2-Methoxyphenyl)-2-oxopropanoic acid - ≥95% , CAS No.82204-44-2

CAS: 82204-44-2 Cat. No.: M1016728 Molecular Weight: 194.18 PubChem CID: 12858550

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1CC(=O)C(=O)O
• IUPAC Name: 3-(2-methoxyphenyl)-2-oxopropanoic acid
• InChIKey: WVDSVSHMWAOGLS-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• Isomeric SMILES: COC1=CC=CC=C1CC(=O)C(=O)O
• PubChem CID: 12858550
• Molecular Weight: 194.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpyruvic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpyruvic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyruvic acid derivatives
• Alternative Parents: Phenylpropanoic acids Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpyruvate - 3-phenylpropanoic-acid - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Alpha-keto acid - Keto acid - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
• 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: 194.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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