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

• ChemBase编号: 157608
• 分子式: C12H16ClNO3
• 平均质量: 257.71334
• 单一同位素质量: 257.08187106
• SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)NC.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-(methylamino)butan-1-one hydrochloride
• IUPAC传统名: butylone hydrochloride
• 别名: β-Keto-N-methylbenzodioxolylpropylamine hydrochloride; 1-(1,3-Benzodioxol-5-yl)-2-methylamino-1-butanone hydrochloride; Butylone hydrochloride; 1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-butanone Hydrochloride; 2-(Methylamino)-3',4'-(methylenedioxy)butyrophenone Hydrochloride

登记号

• CAS号: 17762-90-2
• MDL号: MFCD11112119
• PubChem SID: 162251745
• PubChem CID: 56845542

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: 23.580479 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; Water
• 外观: White Solid
• 熔点: 223-228°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-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): C12H15NO3 · HCl

详细说明

Toronto Research Chemicals - M286890

A 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)