1-(4-methylphenyl)-2-[(2H8)pyrrolidin-1-yl]hexan-1-one hydrochloride

• ChemBase ID: 174294
• Molecular Formular: C17H26ClNO
• Molecular Mass: 295.84744
• Monoisotopic Mass: 295.17029214
• SMILES: c1c(ccc(c1)C(=O)C(CCCC)N1CCCC1)C.Cl
• Canonical SMILES: CCCCC(C(=O)c1ccc(cc1)C)N1CCCC1.Cl
• InChI: InChI=1S/C17H25NO.ClH/c1-3-4-7-16(18-12-5-6-13-18)17(19)15-10-8-14(2)9-11-15;/h8-11,16H,3-7,12-13H2,1-2H3;1H
• InChIKey: ZVAHVRAIPQNIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-[(^2H₈)pyrrolidin-1-yl]hexan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-methylphenyl)-2-[(^2H₈)pyrrolidin-1-yl]hexan-1-one hydrochloride
• Synonyms: 1-(4-Methylphenyl)-2-(1-pyrrolidinyl-d8)-1-hexanone Hydrochloride; 4'-Methyl-2-(1-pyrrolidinyl-d8)hexanophenone Hydrochloride; 4'-Methyl-α-pyrrolidinohexanophenone-d8 Hydrochloride

Database IDs

• PubChem SID: 164230204
• PubChem CID: 71750581

CALCULATED PROPERTIES

• Acid pKa: 18.013575
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9199241
• LogD (pH = 7.4): 3.6752505
• Log P: 4.322035
• Molar Refractivity: 80.6919 cm^3
• Polarizability: 31.389172 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326377

Labelled 4'-Methyl-α-pyrrolidinohexanophenone (M326375). 4'-Methyl-α-pyrrolidinohexanophenone (MPHP) is a new designer drug that appeared on the illicit drug market. It is an α-Pyrrolidinopropiophenone (α-PPP) derivative, homologous to 4'-Methyl-α-pyrroli

REFERENCES

• Shin, H., et al.: J. Anal. Toxicol., 20, 568 (1996)
• Meltzer, P., et al.: J. Med. Chem., 49, 1420 (1996)
• Westphal, F., et al.: Forensic Sci. Int., 169, 32 (1996)
• Peters, F., et al.: Drug Metab. Dispos., 36, 163 (1996)