4-Hydroxy-3-methoxyphenylpyruvic acid - Moligand™,≥97% , CAS No.1081-71-6

CAS: 1081-71-6 Cat. No.: H157222 Molecular Weight: 210.19 EC Number: 634-613-5

GRADE & PURITY Moligand™, ≥97%

Synonyms

4- Hydroxy-3-methoxy-alpha-oxobenzenepropanoic acid | NSC302091 | NSC-302091 | SY052310 | AKOS000138078 | T71582 | CHEBI:88402 | Q27160253 | DTXSID10148407 | GUAIACYLPYRUVIC ACID | Vanylpyruvic acid | VS94VB17BP | 3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropan

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4- Hydroxy-3-methoxy-alpha-oxobenzenepropanoic acid | NSC302091 | NSC-302091 | SY052310 | AKOS000138078 | T71582 | CHEBI:88402 | Q27160253 | DTXSID10148407 | GUAIACYLPYRUVIC ACID | Vanylpyruvic acid | VS94VB17BP | 3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropan

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)CC(=O)C(=O)O)O
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid
• InChIKey: YGQHQTMRZPHIBB-UHFFFAOYSA-N
• INCHI: 1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)
• Isomeric SMILES: COC1=C(C=CC(=C1)CC(=O)C(=O)O)O
• Molecular Weight: 210.19
• Reaxy-Rn: 2697319
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2697319&ln=

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 Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpyruvate - 3-phenylpropanoic-acid - Methoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Alpha-keto acid - Keto acid - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: a small molecule

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: 210.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 210.053 Da
• Monoisotopic Mass: 210.053 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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