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1147-62-2 molecular structure
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1-(4-methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride

ChemBase ID: 177222
Molecular Formular: C16H24ClNO
Molecular Mass: 281.82086
Monoisotopic Mass: 281.15464207
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)C(CCC)N1CCCC1)C.Cl
Canonical SMILES:
CCCC(C(=O)c1ccc(cc1)C)N1CCCC1.Cl
InChI:
InChI=1S/C16H23NO.ClH/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14;/h7-10,15H,3-6,11-12H2,1-2H3;1H
InChIKey:
MWRACNBZNVAJHE-UHFFFAOYSA-N

Cite this record

CBID:177222 http://www.chembase.cn/molecule-177222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride
IUPAC Traditional name
pyrovalerone hydrochloride
Synonyms
1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-pentanone Hydrochloride
4'-Methyl-2-(1-pyrrolidinyl)valerophenone Hydrochloride
1-(p-Methylphenyl)-2-pyrrolidyl-1-pentanone Hydrochloride
Centroton
F 1983
Sp 1059
Thymergix
Pyrovalerone Hydrochloride
CAS Number
1147-62-2
PubChem SID
164233132
PubChem CID
14372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P997750 external link Add to cart
PubChem 14372 external link
Data Source Data ID Price
TRC
P997750 external link Add to cart Please log in.
Data Source Data ID
PubChem 14372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.048689  H Acceptors
H Donor LogD (pH = 5.5) 1.4771571 
LogD (pH = 7.4) 3.2322004  Log P 3.877466 
Molar Refractivity 76.0909 cm3 Polarizability 29.543032 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
171-174°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer, Under Inert Atmosphere 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 - P997750 external link
A CNS stimulant. Controlled substance (stimulant).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Stille, et al.: Arzneim.-Forsch., 13, 871 (1963)
  • • Michaelis, et al.: J. Med. Chem., 13, 497 (1963)
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PATENTS

PATENTS

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INTERNET

INTERNET

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