1-(4-methoxyphenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride

• ChemBase编号: 157609
• 分子式: C11H16ClNO2
• 平均质量: 229.70324
• 单一同位素质量: 229.08695644
• SMILES: CNC(C)C(=O)c1ccc(cc1)OC.Cl
• Canonical SMILES: CNC(C(=O)c1ccc(cc1)OC)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9;/h4-8,12H,1-3H3;1H
• InChIKey: QIJFAKGYWIXUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• IUPAC传统名: 1-(4-methoxyphenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• 别名: 1-(4-Methoxyphenyl)-2-(methylamino-d3)-1-propanone Hydrochloride; 4'-Methoxy-2-(methylamino-d3)propiophenone Hydrochloride; 1-p-Methoxyphenyl-2-(methylamino-d3)propan-1-one Hydrochloride; Methophedrinum-d3 Hydrochloride; Methoxyphedrine-d3 Hydrochloride; Methedrone-d3 Hydrochloride; 1-(4-Methoxyphenyl)-2-(methyl-d3-amino)-1-propanone hydrochloride; 4′-Methoxy-2-(methyl-d3-amino)propiophenone hydrochloride; 4-Methoxymethcathinone-d3 hydrochloride

登记号

• CAS号: 1231710-62-5
• MDL号: MFCD18910754
• PubChem SID: 162251746
• PubChem CID: 71312552

理论计算性质

• Acid pKa: 18.69669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99028873
• LogD (pH = 7.4): 0.74303436
• Log P: 1.4504368
• 摩尔折射率: 55.5522 cm^3
• 极化性: 21.787004 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Green Solid
• 熔点: 200-202°C
• 质量偏移: M+3

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.5% (HPLC)
• 级别: analytical standard, for drug analysis
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C11D3H12NO2 · HCl

详细说明

Toronto Research Chemicals - M260152

A labelled isobaric and isomeric compound related to 3,4-methylenedioxymethamphetamine.

参考文献

• Aalberg, L., et al.: J. Chromatogr. Sci., 38, 329 (2000)