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Harmine-d3

PubChem CID
46781680
Structure
Harmine-d3_small.png
Harmine-d3_3D_Structure.png
Molecular Formula
Synonyms
  • Harmine-d3
  • 1216704-96-9
  • 1-methyl-7-(trideuteriomethoxy)-9H-pyrido[3,4-b]indole
  • 7-(?H?)methoxy-1-methyl-9H-pyrido[3,4-b]indole
  • 1-Methyl-7-[(~2~H_3_)methyloxy]-9H-beta-carboline
Molecular Weight
215.26 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2010-07-26
  • Modify:
    2024-12-28
Description
Harmine-d3 is a deuterated compound that is harmine in which all three hydrogen atoms of the methoxy group are replaced by deuterium. It is functionally related to a harmine.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Harmine-d3.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-7-(trideuteriomethoxy)-9H-pyrido[3,4-b]indole
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3/i2D3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

BXNJHAXVSOCGBA-BMSJAHLVSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

[2H]C([2H])([2H])OC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C13H12N2O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

1216704-96-9

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 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
215.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
215.113793248 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
215.113793248 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
37.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
258
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
3
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChEBI Ontology

6.2 EPA DSSTox Classification

7 Information Sources

CONTENTS