4-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)benzaldehyde

• ChemBase ID: 167895
• Molecular Formular: C7H4I2O2
• Molecular Mass: 379.87032903
• Monoisotopic Mass: 379.8502044
• SMILES: [13c]1([13c]([13c]([13cH][13c]([13cH]1)C=O)I)O)I
• Canonical SMILES: O=C[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)I)O
• InChI: InChI=1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H/i1+1,2+1,4+1,5+1,6+1,7+1
• InChIKey: WHLUEIMENHLCMY-ZRDHQLPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• IUPAC Traditional name: 4-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• Synonyms: 4-Hydroxy-3,5-diiodo-benzaldehyde-13C6; 4-Hydroxy-3,5-diiodobenzaldehyde-13C6; NSC 72943-13C6; 3,5-Diiodo-4-hydroxybenzaldehyde-13C6

Database IDs

• PubChem SID: 162262028
• PubChem CID: 57369160

CALCULATED PROPERTIES

• Acid pKa: 5.128243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.723148
• LogD (pH = 7.4): 1.3792102
• Log P: 3.2400718
• Molar Refractivity: 61.3479 cm^3
• Polarizability: 23.68149 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethylformamide; DMSO
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D455082

Intermediate in the production of labelled Thyroxine