{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine hydrochloride

• ChemBase ID: 166130
• Molecular Formular: C23H26ClI2NO3
• Molecular Mass: 653.71938
• Monoisotopic Mass: 652.96906738
• SMILES: c1cccc2c1c(c(o2)CCCC)C(=O)c1cc(c(c(c1)I)OCCNCC)I.Cl
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCNCC)cccc2.Cl
• InChI: InChI=1S/C23H25I2NO3.ClH/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2;/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3;1H
• InChIKey: OCQPMJVGWGJLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine hydrochloride
• IUPAC Traditional name: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine hydrochloride
• Synonyms: 2-Butyl-3-benzofuranyl-4-[2-(ethylamino)ethoxy]-3,5-diiodophenyl Ketone Hydrochloride; Desethyl Amiodarone Hydrochloride

Database IDs

• CAS Number: 96027-74-6
• PubChem SID: 162260263
• PubChem CID: 178801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7401419
• LogD (pH = 7.4): 4.9173265
• Log P: 6.8955655
• Molar Refractivity: 135.0115 cm^3
• Polarizability: 53.345863 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Light-Brown Solid
• Melting Point: 176-178°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D288731

A metabolite of Amiodarone, a non-selective ion channel blocker.

REFERENCES

• Ha, H., et al.: Eur. J. Clin. Pharmacol., 55, 807 (2000)
• Arai, K., et al.: J. Biochem., 132, 529 (2000)
• Carson, B., et al.: J. Med. Chem., 31, 623 (2000)