(2S)-2-amino-1-phenyl(3,3,3-2H3)propan-1-one hydrochloride

• ChemBase ID: 163860
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(C(=O)[C@@H](N)C)ccccc1.Cl
• Canonical SMILES: C[C@@H](C(=O)c1ccccc1)N.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7H,10H2,1H3;1H/t7-;/m0./s1
• InChIKey: HPZCAKYHISJOIK-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-phenyl(3,3,3-^2H₃)propan-1-one hydrochloride
• IUPAC Traditional name: (2S)-2-amino-1-phenyl(3,3,3-^2H₃)propan-1-one hydrochloride
• Synonyms: l-Cathinone-d3 Hydrochloride; Cathinone-d3 Hydrochloride; (2S)-2-Amino-1-phenyl-1-propanone-d3 Hydrochloride; (-)-β-Aminopropiophenone-d3 Hydrochloride; (-)-Cathinone-d3 Hydrochloride; (S)-(-)-Cathinone-d3 Hydrochloride

Database IDs

• PubChem SID: 162257995
• PubChem CID: 46780199

CALCULATED PROPERTIES

• Acid pKa: 18.648869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.83593833
• LogD (pH = 7.4): 0.793252
• Log P: 1.1755277
• Molar Refractivity: 44.3144 cm^3
• Polarizability: 17.439558 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 159-161°C

Safety Information

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

DETAILS

Toronto Research Chemicals - C225702

Psychoactive alkaloid found in the leaves of the khat plant, Catha edulis Forsk., Celastraceae. Controlled substance (stimulant).

REFERENCES

• Peterson, D.W., et al.: Life Sci., 27, 2143 (1980), Brenneisen, R., et al.: J. Pharm. Pharmacol., 38, 298 (1986), Kalix, P., et al.: Pharmacol. Toxicol., 70, 77 (1992), Al-Obaid, et al.: J. Pharm. Bio med. Anal., 17, 321 (1998),