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162934-74-9 molecular structure
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1-hexyl-3-(naphthalene-1-carbonyl)-1H-pyrrole

ChemBase ID: 169981
Molecular Formular: C21H23NO
Molecular Mass: 305.41342
Monoisotopic Mass: 305.17796436
SMILES and InChIs

SMILES:
c12cccc(c1cccc2)C(=O)c1cn(cc1)CCCCCC
Canonical SMILES:
CCCCCCn1ccc(c1)C(=O)c1cccc2c1cccc2
InChI:
InChI=1S/C21H23NO/c1-2-3-4-7-14-22-15-13-18(16-22)21(23)20-12-8-10-17-9-5-6-11-19(17)20/h5-6,8-13,15-16H,2-4,7,14H2,1H3
InChIKey:
QTWPXDHMBKIWDK-UHFFFAOYSA-N

Cite this record

CBID:169981 http://www.chembase.cn/molecule-169981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hexyl-3-(naphthalene-1-carbonyl)-1H-pyrrole
IUPAC Traditional name
1-hexyl-3-(naphthalene-1-carbonyl)pyrrole
Synonyms
(1-Hexyl-1H-pyrrol-3-yl)-1-naphthalenyl-methanone
1-Hexyl-3-(1-naphthoyl)pyrrole
CAS Number
162934-74-9
PubChem SID
162264113
PubChem CID
9995276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H296900 external link Add to cart
PubChem 9995276 external link
Data Source Data ID Price
TRC
H296900 external link Add to cart Please log in.
Data Source Data ID
PubChem 9995276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.938672  LogD (pH = 7.4) 5.938672 
Log P 5.938672  Molar Refractivity 95.8148 cm3
Polarizability 38.293346 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Brown Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H296900 external link
A new class of cannabinoid compound.

REFERENCES

REFERENCES

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  • • Wiley, J. et al.: J. Pharmacol. Exp. Ther. 285, 995 (1998)
  • • Lainton, J. et al.: Tetrahedron Lett. 36, 1401 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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