2-[(2H3)methylamino]-1-phenylpropan-1-one hydrochloride

• ChemBase ID: 172715
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1ccc(cc1)C(=O)C(NC)C.Cl
• Canonical SMILES: CNC(C(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,11H,1-2H3;1H
• InChIKey: LTJXNCHDKYZOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)methylamino]-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-[(^2H₃)methylamino]-1-phenylpropan-1-one hydrochloride
• Synonyms: 2-(Methylamino-d3)-1-phenyl-1-propanone Hydrochloride; (+/-)-Methcathinone-d3 Hydrochloride; Ephedrone-d3 Hydrochloride; Monomethylpropion-d3 Hydrochloride; UR 1431-d3 Hydrchloride; Methcathinone-d3 Hydrochloride

Database IDs

• PubChem SID: 164228625
• PubChem CID: 71749982

CALCULATED PROPERTIES

• Acid pKa: 18.516659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8403567
• LogD (pH = 7.4): 0.8932843
• Log P: 1.6081082
• Molar Refractivity: 49.089 cm^3
• Polarizability: 19.285158 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 181-184°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - M225927

Labelled Methcathinone. Controlled substance (stimulant).

REFERENCES

• Markantonis, S.L., et al.: J. Pharm. Pharmacol., 38, 515 (1986)
• Zhingel, K.Y., et al.: J. Forensic Sci., 36, 915 (1986)