1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one hydrochloride

• ChemBase编号: 154863
• 分子式: C11H14ClNO3
• 平均质量: 243.68676
• 单一同位素质量: 243.06622099
• SMILES: CC(C(=O)c1ccc2c(c1)OCO2)NC.Cl
• Canonical SMILES: CNC(C(=O)c1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C11H13NO3.ClH/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9;/h3-5,7,12H,6H2,1-2H3;1H
• InChIKey: GASYWEXOTOXXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one hydrochloride
• IUPAC传统名: methylone hydrochloride
• 别名: 2-Methylamino-3,4-methylene-dioxy-propiophenone hydrochloride; Methylenedioxymethcathinone hydrochloride; Methylone hydrochloride; 1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-propanone Hydrochloride; Methylone Hydrochloride

登记号

• CAS号: 186028-80-8
• MDL号: MFCD08061391
• PubChem SID: 162249001
• PubChem CID: 46738160

理论计算性质

• Acid pKa: 18.519438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1639981
• LogD (pH = 7.4): 0.56637686
• Log P: 1.2313416
• 摩尔折射率: 54.8559 cm^3
• 极化性: 21.743067 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; H2O: ≥30 mg/mL; Methanol
• 外观: Off-White Solid; off-white to light yellow powder
• 熔点: 236-238°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 毒品管制信息: USDEA Schedule I

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H13NO3·HCl

详细说明

Sigma Aldrich - M3574

Biochem/physiol Actions
Methylone is a stimulant, an analog of Methamphetamine. Triple reuptake inhibitor; inhibits the re-uptake of dopamine, 5-HT and norepinephrine.

Toronto Research Chemicals - M303960

It is a β-ketone analogue of MDMA (Ecstasy).

参考文献

• Dal Cason, T.A., et al.: Pharmacol. Biochem. Behav., 58, 1109 (1997)
• Cozzi, N.V., et al.: Soc. Neurosci. Abs., 24, 3418 (1997)
• Cozzi, N.V., et al.: Eur. J. Pharmacol., 381, 63 (1997)