4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2-iodophenol

• ChemBase ID: 125342
• Molecular Formular: C14H12I3NO2
• Molecular Mass: 606.96399
• Monoisotopic Mass: 606.80022263
• SMILES: Ic1cc(Oc2c(I)cc(cc2I)CCN)ccc1O
• Canonical SMILES: NCCc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
• InChI: InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2
• InChIKey: KIXGKGGCXPSNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2-iodophenol
• IUPAC Traditional name: 3,3',5-triiodothyronamine
• Synonyms: Triam; 3,3',5-Triiodothyronamine

Database IDs

• CAS Number: 4731-88-8
• PubChem SID: 162219692
• PubChem CID: 165262
• CHEMBL: 201885
• Chemspider ID: 144879
• Wikipedia Title: 3,3',5-Triiodothyronamine

CALCULATED PROPERTIES

• Acid pKa: 8.520179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4073346
• LogD (pH = 7.4): 3.4769905
• Log P: 4.4283667
• Molar Refractivity: 107.5956 cm^3
• Polarizability: 42.26066 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false