1-(2H-1,3-benzodioxol-5-yl)-2-[(2H8)pyrrolidin-1-yl]pentan-1-one hydrochloride

• ChemBase ID: 173664
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₈)pyrrolidin-1-yl]pentan-1-one hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₈)pyrrolidin-1-yl]pentan-1-one hydrochloride
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl-d8)-1-pentanone Hydrochloride; 3',4'-(Methylenedioxy)-2-(1-pyrrolidinyl-d8)valerophenone-d8 Hydrochloride; Methylenedioxypyrovalerone-d8; 1-(3',4'-Methylenedioxyphenyl)-2-(pyrrolidino-d8)-1-pentanone Hydrochloride; MDPV-d8; Methylenedioxy Pyrovalerone-d8 Hydrochloride

Database IDs

• CAS Number: 1246820-09-6
• PubChem SID: 164229574
• PubChem CID: 53393958

CALCULATED PROPERTIES

• Acid pKa: 17.909422
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1769569
• LogD (pH = 7.4): 2.7279174
• Log P: 2.987278
• Molar Refractivity: 76.8166 cm^3
• Polarizability: 30.21292 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 227-229°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M304082

Labelled Methylenedioxypyrovalerone (MDPV; Cat. # M304080) as a central nervous system stimulant drug.

REFERENCES

• 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)