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4-Azatricyclo(4.3.1.1(sup 3,8))undecane, hydrochloride

PubChem CID
32271
Structure
4-Azatricyclo(4.3.1.1(sup 3,8))undecane, hydrochloride_small.png
4-Azatricyclo(4.3.1.1(sup 3,8))undecane, hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 24280-74-8
  • 4-Azahomoadamantane hydrochloride
  • 4-azatricyclo[4.3.1.1~3,8~]undecane hydrochloride
  • 4-AZATRICYCLO(4.3.1.1(sup 3,8))UNDECANE, HYDROCHLORIDE
  • 4-azatricyclo[4.3.1.13,8]undecane;hydrochloride
Molecular Weight
187.71 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Azatricyclo(4.3.1.1(sup 3,8))undecane, hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-azatricyclo[4.3.1.13,8]undecane;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H17N.ClH/c1-7-2-9-3-8(1)5-10(4-7)11-6-9;/h7-11H,1-6H2;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1C2CC3CC1CC(C2)NC3.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H18ClN
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

24280-74-8

2.3.2 European Community (EC) Number

994-145-5

2.3.3 ChEMBL ID

2.3.4 DSSTox Substance ID

2.3.5 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
187.71 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
187.1127773 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
187.1127773 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
12 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
152
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
2
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 2021.10.14)

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
J. G. Korsloot, N. V. Philips-Duphar, Weesp, Holland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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

ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

7.1.2 Hazard Classes and Categories

Skin Irrit. 2 (100%)

Eye Irrit. 2A (100%)

STOT SE 3 (100%)

8 Toxicity

8.1 Toxicological Information

8.1.1 Acute Effects

9 Literature

9.1 Consolidated References

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 Chemical Co-Occurrences in Patents

10.3 Chemical-Disease Co-Occurrences in Patents

10.4 Chemical-Gene Co-Occurrences in Patents

11 Biological Test Results

11.1 BioAssay Results

12 Classification

12.1 ChemIDplus

12.2 ChEMBL Target Tree

12.3 UN GHS Classification

12.4 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. 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
  2. ChemIDplus
    4-Azatricyclo(4.3.1.1(sup 3,8))undecane, hydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0024280748
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    4-Azatricyclo[4.3.1.1~3,8~]undecane--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID20947120
  4. 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
    4-azatricyclo[4.3.1.1,3,8]undecane hydrochloride
    https://echa.europa.eu
    4-azatricyclo[4.3.1.1,3,8]undecane hydrochloride (EC: 994-145-5)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/381492
  5. SpectraBase
    4-AZATRICYCLO[4.3.1.1^3^,^8]UNDECANE, HYDROCHLORIDE
    https://spectrabase.com/spectrum/8tEapmKngzA
  6. Wikidata
    4-Azatricyclo[4.3.1.1~3,8~]undecane--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82924870
  7. PubChem
  8. GHS Classification (UNECE)
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS