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

• ChemBase ID: 155450
• Molecular Formular: C26H32ClI2NO3
• Molecular Mass: 695.79912
• Monoisotopic Mass: 695.01601757
• SMILES: CCCCCc1c(c2ccccc2o1)C(=O)c1cc(c(c(c1)I)OCCN(CC)CC)I.Cl
• Canonical SMILES: CCCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2.Cl
• InChI: InChI=1S/C26H31I2NO3.ClH/c1-4-7-8-13-23-24(19-11-9-10-12-22(19)32-23)25(30)18-16-20(27)26(21(28)17-18)31-15-14-29(5-2)6-3;/h9-12,16-17H,4-8,13-15H2,1-3H3;1H
• InChIKey: DBZSHZLTNYTZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2,6-diiodo-4-(2-pentyl-1-benzofuran-3-carbonyl)phenoxy]ethyl}diethylamine hydrochloride
• IUPAC Traditional name: {2-[2,6-diiodo-4-(2-pentyl-1-benzofuran-3-carbonyl)phenoxy]ethyl}diethylamine hydrochloride
• Synonyms: 2-Butyl-3-benzofuranyl-4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone hydrochloride; Amiodarone hydrochloride

Database IDs

• CAS Number: 19774-82-4
• EC Number: 243-293-2
• MDL Number: MFCD00069204
• PubChem SID: 162249588; 24277818
• PubChem CID: 16218974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.22398
• LogD (pH = 7.4): 6.9790454
• Log P: 8.07999
• Molar Refractivity: 149.6558 cm^3
• Polarizability: 58.810123 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: OB1361000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Grade: certified reference material
• Packaging: pkg of 1 g
• Pharmacopeia Traceability: traceable to BP 532; traceable to PhEur A0575000; traceable to USP 1027302
• Empirical Formula (Hill Notation): C25H29I2NO3 · HCl

DETAILS

Sigma Aldrich - A8423

Application
Amiodarone hydrochloride is a non-selective ion channel blocker with broad fungicidal activity. Amiodarone induces an immediate influx of Ca2+ in Saccharomyces cerevisiae, followed by mitochondrial fragmentation and cell death. Amiodarone hydrochloride has also been used in a study to determine concentrations of thyroid disrupting substances in effluents from wastewater treatment plants.
Biochem/physiol Actions
Non-selective ion channel blocker with broad fungicidal activity. Amiodarone induces an immediate influx of Ca2+ in Saccharomyces cerevisiae, followed by mitochondrial fragmentation and cell death.1

Sigma Aldrich - PHR1164

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.
Biochem/physiol Actions
Non-selective ion channel blocker with broad fungicidal activity. Amiodarone induces an immediate influx of Ca2+ in Saccharomyces cerevisiae, followed by mitochondrial fragmentation and cell death.1