1-(2H-1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one

• ChemBase ID: 127352
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: CC(NCC)C(=O)c1ccc2OCOc2c1
• Canonical SMILES: CCNC(C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3
• InChIKey: MJEMIOXXNCZZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one
• IUPAC Traditional name: ethylone
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-(ethylamino)-1-propanone; 2-Ethylamino-1-(3,4-methylenedioxyphenyl)propan-1-one; Ethylone

Database IDs

• CAS Number: 1112937-64-0
• PubChem SID: 162221673
• PubChem CID: 57252245
• Chemspider ID: 21106271
• Wikipedia Title: Ethylone

CALCULATED PROPERTIES

• Acid pKa: 18.490686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87689984
• LogD (pH = 7.4): 0.8572362
• Log P: 1.5881495
• Molar Refractivity: 59.6045 cm^3
• Polarizability: 23.580494 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Orange Oil

Safety Information

• Storage Condition: -20°C Freezer

Pharmacology Properties

• Admin Routes: Oral, nasal, IV
• Legal Status: Unscheduled
• Pregnancy Category: N (US)

DETAILS

Toronto Research Chemicals - E925340

A forensic methylenedioxycathinone (MDCATH) analog. The MDCATH analogs represent a potentially new series of "designer drugs" whose chemical characteristics have not previously been reported.

REFERENCES

• Glennon, R., et al.: Biol. Psychiatry, 17, 807 (1982)
• Glennon, R., et al.: Eur. J. Pharmacol., 99, 249 (1982)
• Nichols, D., et al.: J. Med. Chem., 29, 2009 (1982)
• Shulgin, A., et al.: J. Forensic Sci., 35, 8 (1982)