3,5-Diiodo-4-hydroxyphenylpyruvic Acid - ≥95% , CAS No.780-00-7

CAS: 780-00-7 Cat. No.: D330658 Molecular Weight: 431.95

GRADE & PURITY ≥95%

Synonyms

3,5-DIIODO-4-HYDROXYPHENYLPYRUVIC ACID | C01244 | FT-0614625 | SCHEMBL5928042 | 4-hydroxy-3,5-diiodophenylpyruvic acid | (4-Hydroxy-3,5-diiodophenyl)pyruvic Acid | beta-(3,5-diiodo-4-hydroxyphenyl)pyruvate | AKOS030254277 | 3-(3,5-Diiodo-4-hydroxyphenyl)p

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3, 5-DIIODO-4-HYDROXYPHENYLPYRUVIC ACID | C01244 | FT-0614625 | SCHEMBL5928042 | 4-hydroxy-3, 5-diiodophenylpyruvic acid | (4-Hydroxy-3, 5-diiodophenyl)pyruvic Acid | beta-(3, 5-diiodo-4-hydroxyphenyl)pyruvate | AKOS030254277 | 3-(3, 5-Diiodo-4-hydroxyphenyl)p

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504757757
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757757
• Canonical Smiles: C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O
• IUPAC Name: 3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid
• InChIKey: TZPLBTUUWSVGCY-UHFFFAOYSA-N
• INCHI: 1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)
• Isomeric SMILES: C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O
• Molecular Weight: 431.95
• Reaxy-Rn: 2217435
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2217435&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 O-iodophenols Iodobenzenes Aryl iodides Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpyruvate - 3-phenylpropanoic-acid - 2-halophenol - 2-iodophenol - Phenol - Halobenzene - Iodobenzene - Alpha-keto acid - Aryl halide - Aryl iodide - Keto acid - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organoiodide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: organoiodine compound

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

• Solubility: Dichloromethane (Slightly), DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): 200-203°C (dec.)
• Molecular Weight: 431.950 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 431.836 Da
• Monoisotopic Mass: 431.836 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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