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

• ChemBase编号: 163860
• 分子式: C9H12ClNO
• 平均质量: 185.65068
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-phenyl(3,3,3-^2H₃)propan-1-one hydrochloride
• IUPAC传统名: (2S)-2-amino-1-phenyl(3,3,3-^2H₃)propan-1-one hydrochloride
• 别名: 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

登记号

• PubChem SID: 162257995
• PubChem CID: 46780199

理论计算性质

• Acid pKa: 18.648869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.83593833
• LogD (pH = 7.4): 0.793252
• Log P: 1.1755277
• 摩尔折射率: 44.3144 cm^3
• 极化性: 17.439558 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 159-161°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - C225702

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

参考文献

• 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),