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757220-04-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:167212 http://www.chembase.cn/molecule-167212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
757220-04-5
PubChem SID
162261345
PubChem CID
71316010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D440750 external link Add to cart
PubChem 71316010 external link
Data Source Data ID Price
TRC
D440750 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1815321  LogD (pH = 7.4) 4.4363217 
Log P 6.1061773  Molar Refractivity 125.4883 cm3
Polarizability 49.710243 Å3 Polar Surface Area 65.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
189-190°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D440750 external link
A novel metabolite of Amiodarone in plasma.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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