N-(2H5)ethyl-2H-1,3-benzodioxol-5-amine

• ChemBase编号: 168655
• 分子式: C9H11NO2
• 平均质量: 165.18914
• 单一同位素质量: 165.0789786
• SMILES: c1(ccc2c(c1)OCO2)NCC
• Canonical SMILES: CCNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11NO2/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5,10H,2,6H2,1H3
• InChIKey: FPKGTVXPIULTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(^2H₅)ethyl-2H-1,3-benzodioxol-5-amine
• IUPAC传统名: N-(^2H₅)ethyl-2H-1,3-benzodioxol-5-amine
• 别名: N-Ethyl-1,3-benzodioxol-5-amine-d5; 3,4-Methylenedioxy-N-ethylaniline-d5; N-(1,3-Benzodioxol-5-yl)ethylamine-d5; N-Ethyl-3,4-(methylenedioxy)aniline-d5

登记号

• PubChem SID: 162262787
• PubChem CID: 57369337

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1784494
• LogD (pH = 7.4): 1.4218748
• Log P: 1.4260653
• 摩尔折射率: 46.7673 cm^3
• 极化性: 17.616417 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 2

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Ethyl Acetate
• 外观: Pale Brown Oil

详细说明

Toronto Research Chemicals - E925032

Intermediate in the preparation of labelled Oxolinic Acid.