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2-(Diethylamino)ethyl 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1)

PubChem CID
2827533
Structure
2-(Diethylamino)ethyl 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1)_small.png
2-(Diethylamino)ethyl 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1)_3D_Structure.png
Molecular Formula
Synonyms
  • DTXSID90957074
  • 2-(Diethylamino)ethyl 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1)
Molecular Weight
499.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(Diethylamino)ethyl 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethylamino)ethyl 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C17H21Br2NO4.ClH/c1-5-20(6-2)7-8-23-17(21)14-10(3)11-9-12(18)16(22-4)13(19)15(11)24-14;/h9H,5-8H2,1-4H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

FDOARBMUPOIGSG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCN(CC)CCOC(=O)C1=C(C2=CC(=C(C(=C2O1)Br)OC)Br)C.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H22Br2ClNO4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

35689-39-5

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
499.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
498.95836 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
496.96041 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
51.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
421
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

  1. EPA DSSTox
    2-(Diethylamino)ethyl 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID90957074
  2. Wikidata
    2-(Diethylamino)ethyl 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82937276
  3. PubChem
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