1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone
PubChem CID
9799417
Structure
Molecular Formula
Synonyms
- 432047-72-8
- CB 13
- CB-13
- 1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone
- CRA-13
Molecular Weight
368.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-25
- Modify:2024-12-28
Description
CB-13 is a member of benzophenones.
Chemical Structure Depiction
CCDC Number
Associated Article
Crystal Structure Data
naphthalen-1-yl-(4-pentoxynaphthalen-1-yl)methanone
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
RSUMDJRTAFBISX-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCCOC1=CC=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C26H24O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 1-naphthalenyl(4-(pentyloxy)-1-naphthalenyl)methanone
- CB-13
- CB13 compound
- naphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanone
- 432047-72-8
- CB 13
- CB-13
- 1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone
- CRA-13
- CB13 compound
- 1-Naphthalenyl(4-(pentyloxy)-1-naphthalenyl)methanone
- 9XRJ6055XT
- naphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanone
- UNII-9XRJ6055XT
- CHEMBL244403
- Naphthalen-1-yl-(4-pentoxynaphthalen-1-yl)methanone
- Methanone, 1-naphthalenyl(4-(pentyloxy)-1-naphthalenyl)-
- CRA13
- NVP-SAB378
- SCHEMBL247361
- CB13
- DTXSID60430920
- CHEBI:185985
- GLXC-10361
- HMS3742A19
- BDBM50218116
- MFCD11519954
- AKOS024457339
- CCG-208739
- DB-320904
- NS00017569
- A20544
- Q5008954
- 1-naphthalenyl[4-(pentylox)-1-naphthalenyl]-methanone
- naphthalen-1-yl-(4-pentyloxy-naphthalen-1-yl)-methanone
- naphthalen-1-yl(4-(pentyloxy)naphthalen-1-yl)methanone;CB-13
- (NAPHTHALEN-1-YL)[4-(PENTYLOXY)NAPHTHALEN-1-YL]METHANONE
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
368.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
7.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
368.177630004 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
368.177630004 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
501
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
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)
200.92 Ų [M+H]+
S61 | UJICCSLIB | Collision Cross Section (CCS) Library from UJI | DOI:10.5281/zenodo.3549476
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
S58 | PSYCHOCANNAB | Synthetic Cannabinoids and Psychoactive Compounds | DOI:10.5281/zenodo.3247723
Synthetic Cannabinoids
S45 | SYNTHCANNAB | Synthetic Cannabinoids | DOI:10.5281/zenodo.2656740
NIST Number
379114
Library
Main library
Total Peaks
160
m/z Top Peak
368
m/z 2nd Highest
171
m/z 3rd Highest
297
Thumbnail
NIST Number
386006
Library
Replicate library
Total Peaks
64
m/z Top Peak
171
m/z 2nd Highest
368
m/z 3rd Highest
297
Thumbnail
Instrument Name
Bio-Rad FTS
Technique
KBr0
Source of Spectrum
Forensic Spectral Research
Source of Sample
Cayman Chemical Company
Catalog Number
<a href=https://www.caymanchem.com/product/10010398>10010398</a>
Lot Number
0412100-52
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
Cayman Chemical Company
Catalog Number
<a href=https://www.caymanchem.com/product/10010398>10010398</a>
Lot Number
0412100-52
Copyright
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved.
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Analgesics
Compounds capable of relieving pain without the loss of CONSCIOUSNESS. (See all compounds classified as Analgesics.)
Cannabinoid Receptor Agonists
Compounds that interact with and stimulate the activity of CANNABINOID RECEPTORS. (See all compounds classified as Cannabinoid Receptor Agonists.)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=RSUMDJRTAFBISX-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe 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/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox(Naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanonehttps://comptox.epa.gov/dashboard/DTXSID60430920CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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
- ChEBI
- ChEMBLLICENSEAccess 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jspnaphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanonehttps://ctdbase.org/detail.go?type=chem&acc=C524107
- EU Clinical Trials Register
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanonehttp://www.hmdb.ca/metabolites/HMDB0246670
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawNaphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanonehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/(Naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanoneNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/aboutnaphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanonehttps://pharos.nih.gov/ligands/77VGQ9PPZWTY
- Springer Nature
- The Cambridge Structural Database
- Wikidata
- Wikipedia
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks 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.htmlnaphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanonehttps://www.ncbi.nlm.nih.gov/mesh/67524107Cannabinoid Receptor Agonistshttps://www.ncbi.nlm.nih.gov/mesh/68063386
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390085674https://pubchem.ncbi.nlm.nih.gov/substance/390085674
- NCBI
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