3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-2-butyl-1-benzofuran hydrochloride

• ChemBase ID: 167212
• Molecular Formular: C21H22ClI2NO3
• Molecular Mass: 625.66622
• Monoisotopic Mass: 624.93776725
• SMILES: c1cccc2c1c(c(o2)CCCC)C(=O)c1cc(c(c(c1)I)OCCN)I.Cl
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN)cccc2.Cl
• InChI: InChI=1S/C21H21I2NO3.ClH/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24;/h4-6,8,11-12H,2-3,7,9-10,24H2,1H3;1H
• InChIKey: FTCJJBHXLGQNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-2-butyl-1-benzofuran hydrochloride
• IUPAC Traditional name: 3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-2-butyl-1-benzofuran hydrochloride
• Synonyms: [4-(2-Aminoethoxy)-3,5-diiodophenyl](2-butyl-3-benzofuranyl)methanone Hydrochloride; L 33530; LB 32922; Di(N-desethyl) Amiodarone Hydrochloride

Database IDs

• CAS Number: 757220-04-5
• PubChem SID: 162261345
• PubChem CID: 71316010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1815321
• LogD (pH = 7.4): 4.4363217
• Log P: 6.1061773
• Molar Refractivity: 125.4883 cm^3
• Polarizability: 49.710243 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White to Off-White Solid
• Melting Point: 189-190°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D440750

A novel metabolite of Amiodarone in plasma.

REFERENCES

• Elvin, A., et al.: J. Pharm. Sci., 69, 47 (1980)
• Ou, C., et al.: Clin. Chem., 36, 532 (1980)
• Julian, D., et al.: Lancet, 349, 667 (1980)
• Ha, H., et al.: Eur. J. Clin. Pharmacol., 55, 807 (1980)
• Ha, H., et al.: Drug Metab. Dispos., 29, 152 (1980)