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3-(5-(Aminosulfonyl)benzoxazol-2-yl)-7-(diethylamino)coumarin

PubChem CID
62249
Structure
3-(5-(Aminosulfonyl)benzoxazol-2-yl)-7-(diethylamino)coumarin_small.png
3-(5-(Aminosulfonyl)benzoxazol-2-yl)-7-(diethylamino)coumarin_3D_Structure.png
Molecular Formula
Synonyms
  • 68427-35-0
  • 3-(5-(Aminosulfonyl)benzoxazol-2-yl)-7-(diethylamino)coumarin
  • Fluorescent yellow aa223
  • 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-sulfonamide
  • 05ZE90DQA4
Molecular Weight
413.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18
Description
3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin is a member of coumarins.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(5-(Aminosulfonyl)benzoxazol-2-yl)-7-(diethylamino)coumarin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-sulfonamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SDUIURJVOCHJCO-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=C(O3)C=CC(=C4)S(=O)(=O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H19N3O5S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

68427-35-0

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 ChEBI ID

2.3.5 DSSTox Substance ID

2.3.6 Nikkaji Number

2.3.7 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
413.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
413.10454189 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
413.10454189 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
124 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
761
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Dry Powder

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 6
View All
Authors
EPA CCTE and Agilent Technologies
Instrument Type
ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10
Precursor m/z
414.1118179
Precursor Adduct
[M+H]+
Top 5 Peaks
414.111818 999
Thumbnail
Thumbnail
License
CC BY
2 of 6
View All
Authors
EPA CCTE and Agilent Technologies
Instrument Type
ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
40
Precursor m/z
412.097265
Precursor Adduct
[M-H]-
Top 5 Peaks

368.034665 999

319.09624 318

213.066951 298

79.981173 177

304.074107 172

Thumbnail
Thumbnail
License
CC BY

6 Chemical Vendors

7 Use and Manufacturing

7.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125

7.1.1 Industry Uses

Dyes

7.2 U.S. Production

Aggregated Product Volume

2019: 39,132 lb

2018: 71,654 lb

2017: 46,297 lb

2016: 71,650 lb

7.3 General Manufacturing Information

Industry Processing Sectors
  • Synthetic Dye and Pigment Manufacturing
  • Printing Ink Manufacturing
  • Paint and Coating Manufacturing
EPA TSCA Commercial Activity Status
5-Benzoxazolesulfonamide, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 87.5% (7 of 8) of all reports. Pictograms displayed are for 12.5% (1 of 8) of reports that indicate hazard statements.
GHS Hazard Statements
H412 (12.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes

P273, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 7 of 8 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 1 of 8 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

8.1.2 Hazard Classes and Categories

Aquatic Chronic 3 (12.5%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 5-Benzoxazolesulfonamide, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
5-Benzoxazolesulfonamide, 2-7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

9 Literature

9.1 Consolidated References

10 Patents

10.1 Depositor-Supplied Patent Identifiers

11 Classification

11.1 ChEBI Ontology

11.2 ChemIDplus

11.3 UN GHS Classification

11.4 EPA CPDat Classification

11.5 NORMAN Suspect List Exchange Classification

11.6 EPA DSSTox Classification

11.7 EPA TSCA and CDR Classification

11.8 EPA Substance Registry Services Tree

11.9 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    5-Benzoxazolesulfonamide, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    2-[7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-5-benzoxazolesulfonamide
    https://commonchemistry.cas.org/detail?cas_rn=68427-35-0
  3. ChemIDplus
    3-(5-(Aminosulfonyl)benzoxazol-2-yl)-7-(diethylamino)coumarin
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0068427350
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemical Data Reporting (CDR)
    LICENSE
    The U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce these documents, or allow others to do so, for U.S. Government purposes. These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
    https://www.epa.gov/web-policies-and-procedures/epa-disclaimers#copyright
    5-Benzoxazolesulfonamide, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-
    https://www.epa.gov/chemical-data-reporting
  5. EPA Chemicals under the TSCA
    5-Benzoxazolesulfonamide, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin
    https://comptox.epa.gov/dashboard/DTXSID6041476
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  7. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]benzoxazole-5-sulphonamide
    https://chem.echa.europa.eu/100.063.975
    2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]benzoxazole-5-sulphonamide (EC: 270-393-3)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/84809
  8. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    3-(5-(AMINOSULFONYL)BENZOXAZOL-2-YL)-7-(DIETHYLAMINO)COUMARIN
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/05ZE90DQA4
  9. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  10. ChEBI
    3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:183686
  11. EPA Chemical and Products Database (CPDat)
    3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin
    https://comptox.epa.gov/dashboard/DTXSID6041476#exposure
  12. Japan Chemical Substance Dictionary (Nikkaji)
  13. MassBank Europe
    3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin
    https://massbank.eu/MassBank/Result.jsp?inchikey=SDUIURJVOCHJCO-UHFFFAOYSA-N
  14. Wikidata
    3-(5-(aminosulfonyl)benzoxazol-2-yl)-7-(diethylamino)coumarin
    https://www.wikidata.org/wiki/Q27236147
  15. PubChem
  16. GHS Classification (UNECE)
  17. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  18. EPA Substance Registry Services
  19. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS