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864445-39-6 molecular structure
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2-(2-methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one

ChemBase ID: 127956
Molecular Formular: C22H25NO
Molecular Mass: 319.44
Monoisotopic Mass: 319.19361443
SMILES and InChIs

SMILES:
O=C(c1c2ccccc2n(c1)CCCCC)Cc1ccccc1C
Canonical SMILES:
CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1C
InChI:
InChI=1S/C22H25NO/c1-3-4-9-14-23-16-20(19-12-7-8-13-21(19)23)22(24)15-18-11-6-5-10-17(18)2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
InChIKey:
YBIPNGRKUAVSBG-UHFFFAOYSA-N

Cite this record

CBID:127956 http://www.chembase.cn/molecule-127956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one
IUPAC Traditional name
2-(2-methylphenyl)-1-(1-pentylindol-3-yl)ethanone
Synonyms
JWH-251
2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
JWH 251
CAS Number
864445-39-6
PubChem SID
162222272
PubChem CID
11616723
CHEMBL
364820
Chemspider ID
9791472
Wikipedia Title
JWH-251

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.904958  H Acceptors
H Donor LogD (pH = 5.5) 5.96956 
LogD (pH = 7.4) 5.96956  Log P 5.96956 
Molar Refractivity 100.6817 cm3 Polarizability 39.878513 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - J211505 external link
JWH 251 is a compound from the new class of cannabimimetic indoles. JWH 251 has 5-fold selectivity for the CB1 receptor with modest affinity for the CB2 receptor and thus JWH 251 is a highly efficacious agonists at the CB1 receptor and partial agonists at

REFERENCES

REFERENCES

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  • • Huffman, J.W. et al.: Bioorg. Med. Chem. Lett., 15, 4110 (2005)
  • • De Freitas, G.B. et al.: Eur. J. Med. Chem., 4, 2482 (2005)
  • • Uchiyama, N. et al.: Forensic Toxicol., 29, 25 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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