1-(2H-1,3-benzodioxol-5-yl)-2-[(2H3)methylamino]butan-1-one hydrochloride

• ChemBase编号: 157603
• 分子式: C12H16ClNO3
• 平均质量: 257.71334
• 单一同位素质量: 257.08187106
• SMILES: CNC(CC)C(=O)c1ccc2c(c1)OCO2.Cl
• Canonical SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)NC.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10;/h4-6,9,13H,3,7H2,1-2H3;1H
• InChIKey: KCJFEZQEDOBEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₃)methylamino]butan-1-one hydrochloride
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₃)methylamino]butan-1-one hydrochloride
• 别名: 1-(1,3-Benzodioxol-5-yl)-2-(methyl-d3-amino)-1-butanone hydrochloride; Keto-N-methyl-d3-benzodioxolylpropylamine hydrochloride; Butylone-d3 hydrochloride; 1-(1,3-Benzodioxol-5-yl)-2-(methylamino-d3)-1-butanone Hydrochloride; 2-(Methylamino-d3)-3',4'-(methylenedioxy)butyrophenone Hydrochloride

登记号

• CAS号: 1231710-63-6
• MDL号: MFCD18910751
• PubChem SID: 162251740
• PubChem CID: 71312549

理论计算性质

• Acid pKa: 19.15002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77145964
• LogD (pH = 7.4): 0.9622527
• Log P: 1.753864
• 摩尔折射率: 59.3799 cm^3
• 极化性: 23.580482 Å^3
• 极化表面积: 47.56 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: Off-White Solid
• 熔点: 216-220°C (dec.)
• 质量偏移: M+3

安全信息

• 保存条件: Controlled Substance, -20°C Freezer
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 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): C12D3H12NO3 · HCl

详细说明

Toronto Research Chemicals - M286892

A labelled blocking agent for central nervous system.

参考文献

• Meatherall, R., et al.: J. Anal. Toxicol., 27, 313 (2003)
• Tancer, M., et al.: Drug Alcohol Depend., 65, 97 (2003)
• Pichini, S., et al.: J. Pharm. Biomed. Anal., 47, 335 (2003)