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1220881-04-8 molecular structure
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1-(1-oxo-1-phenylpentan-2-yl)pyrrolidin-2-one

ChemBase ID: 177229
Molecular Formular: C15H19NO2
Molecular Mass: 245.31686
Monoisotopic Mass: 245.14157885
SMILES and InChIs

SMILES:
C1CC(=O)N(C1)C(C(=O)c1ccccc1)CCC
Canonical SMILES:
CCCC(C(=O)c1ccccc1)N1CCCC1=O
InChI:
InChI=1S/C15H19NO2/c1-2-7-13(16-11-6-10-14(16)17)15(18)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
InChIKey:
PVRCOJVUGGZXTI-UHFFFAOYSA-N

Cite this record

CBID:177229 http://www.chembase.cn/molecule-177229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-oxo-1-phenylpentan-2-yl)pyrrolidin-2-one
IUPAC Traditional name
1-(1-oxo-1-phenylpentan-2-yl)pyrrolidin-2-one
Synonyms
1-(1-Benzoylbutyl)-2-pyrrolidinone
Oxo-PVP
α-(2-Oxopyrrolidino)valerophenone
CAS Number
1220881-04-8
PubChem SID
164233139
PubChem CID
71751907

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P998530 external link Add to cart
PubChem 71751907 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71751907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.28178  H Acceptors
H Donor LogD (pH = 5.5) 2.4121442 
LogD (pH = 7.4) 2.4121444  Log P 2.4121444 
Molar Refractivity 70.6752 cm3 Polarizability 27.430899 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - P998530 external link
A metabolite of the new designer drug α-Pyrrolidinovalerophenone (PVP) (D291955) in rat. Eleven metabolites of PVP could be identified. The involvement of nine different human cytochrome P 450 (CYP) isoenzymes in the side chain hydroxylation of PVP was in

REFERENCES

REFERENCES

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  • • Michaelis, W., et al.: J. Med. Chem., 13, 497 (1970)
  • • Shin, H., et al.: J. Anal. Toxicol., 20, 568 (1970)
  • • Peters, F., et al.: Biochem. Pharmacol., 74, 511 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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