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2-Amino-5,6-dihydroxytetralin

PubChem CID
37631
Structure
2-Amino-5,6-dihydroxytetralin_small.png
2-Amino-5,6-dihydroxytetralin_3D_Structure.png
Molecular Formula
Synonyms
  • 21489-74-7
  • 2-Amino-5,6-dihydroxytetralin
  • 6-amino-5,6,7,8-tetrahydronaphthalene-1,2-diol
  • 5,6-Adtn
  • 5,6-Dihydroxy-2-aminotetralin
Molecular Weight
179.22 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Amino-5,6-dihydroxytetralin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-amino-5,6,7,8-tetrahydronaphthalene-1,2-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C10H13NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1,4,7,12-13H,2-3,5,11H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

FSMRTTIHBZCVJG-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1CC2=C(CC1N)C=CC(=C2O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H13NO2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

21489-74-7

2.3.3 ChEMBL ID

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalene
  • 2-amino-5,6-dihydroxytetralin
  • 2-amino-5,6-dihydroxytetralin, (+-)-isomer
  • 2-amino-5,6-dihydroxytetralin, hydrobromide
  • 2-amino-5,6-dihydroxytetralin, hydrobromide, (+-)-isomer
  • 2-amino-5,6-dihydroxytetralin, hydrochloride
  • 5,6-ADTN

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
179.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
179.094628657 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
179.094628657 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
66.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
186
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Springer Nature References

6.4 Chemical Co-Occurrences in Literature

6.5 Chemical-Gene Co-Occurrences in Literature

6.6 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

7.5 Chemical-Gene Co-Occurrences in Patents

8 Interactions and Pathways

8.1 Chemical-Target Interactions

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 MeSH Tree

10.2 ChemIDplus

10.3 ChEMBL Target Tree

10.4 EPA DSSTox Classification

10.5 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA DSSTox
    6-Amino-5,6,7,8-tetrahydronaphthalene-1,2-diol
    https://comptox.epa.gov/dashboard/DTXSID90944085
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Springer Nature
  7. Wikidata
    6-Amino-5,6,7,8-tetrahydronaphthalene-1,2-diol
    https://www.wikidata.org/wiki/Q82921259
  8. PubChem
  9. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    2-amino-5,6-dihydroxytetralin
    https://www.ncbi.nlm.nih.gov/mesh/67020196
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
  12. NCBI
CONTENTS