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24622-60-4 molecular structure
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1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one hydrochloride

ChemBase ID: 173654
Molecular Formular: C15H20ClNO3
Molecular Mass: 297.7772
Monoisotopic Mass: 297.11317119
SMILES and InChIs

SMILES:
c12c(ccc(c1)C(=O)C(CC)N1CCCC1)OCO2.Cl
Canonical SMILES:
CCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1.Cl
InChI:
InChI=1S/C15H19NO3.ClH/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13;/h5-6,9,12H,2-4,7-8,10H2,1H3;1H
InChIKey:
ATCKCJHEOJFKJW-UHFFFAOYSA-N

Cite this record

CBID:173654 http://www.chembase.cn/molecule-173654.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)butan-1-one hydrochloride
IUPAC Traditional name
1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one hydrochloride
Synonyms
1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-butanone Hydrochloride
1-(3',4'-Methylenedioxyphenyl)-2-pyrrolidino-1-butanone Hydrochloride
3',4'-(Methylenedioxy)-α-pyrrolidinobutyrophenone
MDPBP Hydrochloride
3',4'-(Methylenedioxy)-2-(1-pyrrolidinyl)butyrophenone Hydrochloride
CAS Number
24622-60-4
PubChem SID
164229564
PubChem CID
71750317

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M304015 external link Add to cart
PubChem 71750317 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71750317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.057552  H Acceptors
H Donor LogD (pH = 5.5) 0.91268253 
LogD (pH = 7.4) 2.3576298  Log P 2.5427094 
Molar Refractivity 72.2156 cm3 Polarizability 28.37283 Å3
Polar Surface Area 38.77 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 - M304015 external link
Methylenedixoy-α-pyrrolidinobutiophenone (MDPBP) (hydrochloride) shares structural features of the stimulants α-Pyrrolidinopropiophenone (PPP) and Methylenedioxypyrovalerone (MDPV). This product is intended to be used for forensic applications. Controll

REFERENCES

REFERENCES

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  • • Maurer, H.H., et al.: Therap. Drug Monit., 26, 127 (2004)
  • • Staack, R.F., et al.: Curr. Drug Metab., 6, 259 (2004)
  • • Springer, D., et al.: Xenobiotica, 35, 227 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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