{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy](2H4)ethyl}diethylamine hydrochloride

• ChemBase ID: 160543
• Molecular Formular: C25H30ClI2NO3
• Molecular Mass: 681.77254
• Monoisotopic Mass: 681.00036751
• SMILES: c1cccc2c1c(c(o2)CCCC)C(=O)c1cc(c(c(c1)I)OCCN(CC)CC)I.Cl
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2.Cl
• InChI: InChI=1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H
• InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy](^2H₄)ethyl}diethylamine hydrochloride
• IUPAC Traditional name: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy](^2H₄)ethyl}diethylamine hydrochloride
• Synonyms: 2-Butyl-3-benzofuranyl-4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl Ketone-d4 Hydrochloride; L-3428-d4; Amiodarone-d4 Hydrochloride

Database IDs

• PubChem SID: 162254678
• PubChem CID: 45038158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7794113
• LogD (pH = 7.4): 6.5344768
• Log P: 7.6354213
• Molar Refractivity: 145.0548 cm^3
• Polarizability: 56.988125 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 62-65°C

Safety Information

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

DETAILS

Toronto Research Chemicals - A632952

A Labelled non-selective ion channel blocker. Antiarrhythmic (class III).

REFERENCES

• Bonati, M., et al.: J. Pharm. Sci., 73, 829 (1984)
• Plomp, T.A., Anal. Profiles Drug Subs., 20, 1 (1984)
• Chow, M., et al.: Ann. Pharmacother., 30, 637 (1984)
• Singh, B.N., et al.: Clin. Cardiol., 20, 608 (1984)