(2-{2,6-diiodo-4-[2-(1-methoxybutyl)-1-benzofuran-3-carbonyl]phenoxy}ethyl)diethylamine

• ChemBase ID: 172878
• Molecular Formular: C26H31I2NO4
• Molecular Mass: 675.33758
• Monoisotopic Mass: 675.03425448
• SMILES: c1cccc2c1c(c(o2)C(CCC)OC)C(=O)c1cc(c(c(c1)I)OCCN(CC)CC)I
• Canonical SMILES: CCCC(c1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2)OC
• InChI: InChI=1S/C26H31I2NO4/c1-5-10-22(31-4)26-23(18-11-8-9-12-21(18)33-26)24(30)17-15-19(27)25(20(28)16-17)32-14-13-29(6-2)7-3/h8-9,11-12,15-16,22H,5-7,10,13-14H2,1-4H3
• InChIKey: QDIGHYCNRQYPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2,6-diiodo-4-[2-(1-methoxybutyl)-1-benzofuran-3-carbonyl]phenoxy}ethyl)diethylamine
• IUPAC Traditional name: (2-{2,6-diiodo-4-[2-(1-methoxybutyl)-1-benzofuran-3-carbonyl]phenoxy}ethyl)diethylamine
• Synonyms: [4-[2-(Diethylamino)ethoxy]-3,5-diiodophenyl][2-(1-methoxybutyl)-3-benzofuranyl]methanone; [2-[(1RS)-1-Methoxybutyl]benzofuran-3-yl][4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone; 1-Methoxy Amiodarone

Database IDs

• CAS Number: 1087223-70-8
• PubChem SID: 164228788
• PubChem CID: 71587928

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.347951
• LogD (pH = 7.4): 6.1030755
• Log P: 7.2036443
• Molar Refractivity: 151.1675 cm^3
• Polarizability: 59.627617 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Thick Oil

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - M260915

Amiodarone (A632950) impurity.

REFERENCES

• Lesko, L., et al.: J. Pharm. Sci., 70, 1366 (1981)
• Weir, S., et al.: J. Pharm. Sci., 74, 460 (1981)
• Morzunova, T., et al.: Pharm. Chem. J., 40, 158 (1981)