3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid

• ChemBase ID: 167899
• Molecular Formular: C9H6I2O4
• Molecular Mass: 431.95048
• Monoisotopic Mass: 431.83555467
• SMILES: c1(c(c(cc(c1)CC(=O)C(=O)O)I)O)I
• Canonical SMILES: OC(=O)C(=O)Cc1cc(I)c(c(c1)I)O
• InChI: 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)
• InChIKey: TZPLBTUUWSVGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid
• Synonyms: 3,5-Diiodo-4-hydroxyphenylpyruvic Acid; (4-Hydroxy-3,5-diiodophenyl)pyruvic Acid

Database IDs

• CAS Number: 780-00-7
• PubChem SID: 162262032
• PubChem CID: 192726

CALCULATED PROPERTIES

• Acid pKa: 1.5504034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.056817878
• LogD (pH = 7.4): -0.45066005
• Log P: 3.4545374
• Molar Refractivity: 71.4175 cm^3
• Polarizability: 28.051538 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 200-203°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer