(2S)-2-amino-1-phenylpropan-1-one hydrochloride

• ChemBase编号: 133954
• 分子式: C9H12ClNO
• 平均质量: 185.65068
• 单一同位素质量: 185.06074169
• SMILES: C[C@@H](C(=O)c1ccccc1)N.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-phenylpropan-1-one hydrochloride
• IUPAC传统名: cathinone hydrochloride
• 别名: (2S)-2-Amino-1-phenyl-1-propanone Hydrochloride; (-)-β-Aminopropiophenone Hydrochloride; (-)-Cathinone Hydrochloride; (S)-(-)-Cathinone Hydrochloride; l-Cathinone Hydrochloride; Cathinone Hydrochloride; α-Aminopropiophenone hydrochloride; S(-)-2-Amino-1-phenyl-1-propanone hydrochloride; S(-)-Cathinone hydrochloride

登记号

• CAS号: 72739-14-1; 71031-15-7
• MDL号: MFCD00673264
• PubChem SID: 162228231; 24892592
• PubChem CID: 11956149

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: 17.43947 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; ethanol: soluble; H2O: soluble; Methanol
• 外观: White Solid
• 熔点: 176-180°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• RTECS编号: UC0419000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 毒品管制信息: USDEA Schedule I; Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - C3196

Biochem/physiol Actions
Alkaloid that is the major central nervous system stimulant of the Khat shrub. Like amphetamine, it is a potent releaser of norepinephrine and dopamine from their intracellular stores.

Toronto Research Chemicals - C225700

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),