2-(methylamino)-1-(4-methylphenyl)butan-1-one hydrochloride

• ChemBase ID: 173409
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: Cl.c1c(ccc(c1)C(=O)C(CC)NC)C
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)C)NC.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-4-11(13-3)12(14)10-7-5-9(2)6-8-10;/h5-8,11,13H,4H2,1-3H3;1H
• InChIKey: CNSOPRIVFKVRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-(4-methylphenyl)butan-1-one hydrochloride
• IUPAC Traditional name: 2-(methylamino)-1-(4-methylphenyl)butan-1-one hydrochloride
• Synonyms: 2-(Methylamino)-1-(4-methylphenyl)-1-butanone Hydrochloride; 4-Methyl Buphedrone Hydrochloride

Database IDs

• CAS Number: 1336911-98-8
• PubChem SID: 164229319
• PubChem CID: 71750236

CALCULATED PROPERTIES

• Acid pKa: 19.289274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.052915126
• LogD (pH = 7.4): 1.7818694
• Log P: 2.644052
• Molar Refractivity: 58.6542 cm^3
• Polarizability: 22.89728 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 229-232°C (dec.)

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - M294315

4-Methylbuphedrone is a 4’-methylated cathinone analogue of Buphedrone (B689600).

REFERENCES

• Nycz, J.E. et al.: J. Mol. Struct., 1002, 10 (2011)