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24622-62-6 molecular structure
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1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride

ChemBase ID: 173663
Molecular Formular: C16H22ClNO3
Molecular Mass: 311.80378
Monoisotopic Mass: 311.12882125
SMILES and InChIs

SMILES:
c12c(ccc(c1)C(=O)C(CCC)N1CCCC1)OCO2.Cl
Canonical SMILES:
CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1.Cl
InChI:
InChI=1S/C16H21NO3.ClH/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14;/h6-7,10,13H,2-5,8-9,11H2,1H3;1H
InChIKey:
PYQZNWFQAMFAMT-UHFFFAOYSA-N

Cite this record

CBID:173663 http://www.chembase.cn/molecule-173663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride
IUPAC Traditional name
methylenedioxypyrovalerone hydrochloride
Synonyms
1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-pentanone Hydrochloride
3',4'-(Methylenedioxy)-2-(1-pyrrolidinyl)valerophenone Hydrochloride
Methylenedioxypyrovalerone
1-(3',4'-Methylenedioxyphenyl)-2-pyrrolidino-1-pentanone Hydrochloride
MDPV
Methylenedioxy Pyrovalerone Hydrochloride
CAS Number
24622-62-6
PubChem SID
164229573
PubChem CID
24820602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M304080 external link Add to cart
PubChem 24820602 external link
Data Source Data ID Price
TRC
M304080 external link Add to cart Please log in.
Data Source Data ID
PubChem 24820602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.909422  H Acceptors
H Donor LogD (pH = 5.5) 1.1769569 
LogD (pH = 7.4) 2.7279174  Log P 2.987278 
Molar Refractivity 76.8166 cm3 Polarizability 30.212915 Å3
Polar Surface Area 38.77 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
White Solid expand Show data source
Melting Point
229-234°C expand Show data source
Storage Condition
Hygroscopic, -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 - M304080 external link
Methylenedioxy pyrovalerone (MDPV) is a central nervous system stimulant drug and a constituent of the recreational drug mixture “bath salts”.

REFERENCES

REFERENCES

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  • • de Boer, D., et al.: Pharm. World Sci., 26, 110 (2004)
  • • Matsumoto, T., et al.: J. Health Sci., 52, 805 (2004)
  • • Chen, B., et al.: Talanta, 74, 512 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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