methyl 2-(2H-1,3-benzodioxol-5-yl)acetate

• ChemBase编号: 53448
• 分子式: C10H10O4
• 平均质量: 194.184
• 单一同位素质量: 194.0579088
• SMILES: c12c(OCO1)ccc(c2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3
• InChIKey: HEMYXNDMAAOTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2H-1,3-benzodioxol-5-yl)acetate
• IUPAC传统名: methyl 2-(2H-1,3-benzodioxol-5-yl)acetate
• 别名: Methyl 2-(2H-1,3-benzodioxol-5-yl)acetate; [3,4-(Methylenedioxy)phenyl]acetic Acid Methyl Ester; Methyl (3,4-Methylenedioxyphenyl)acetate; Methyl 1,3-Benzodioxole-5-acetate; Methyl 4,5-(Methylenedioxy)phenylacetate; NSC 105308; 1,3-Benzodioxole-5-acetic Acid Methyl Ester

登记号

• CAS号: 326-59-0
• MDL号: MFCD08753503
• PubChem SID: 162058211
• PubChem CID: 266588

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3801216
• LogD (pH = 7.4): 1.3801216
• Log P: 1.3801216
• 摩尔折射率: 47.9016 cm^3
• 极化性: 19.12265 Å^3
• 极化表面积: 44.76 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

• 熔点: Oil

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%

详细说明

Toronto Research Chemicals - B203480

Reagent used to prepare pharmaceutically active Benzodioxole derivatives.

参考文献

• Elger, B., et al.: ChemMedChem., 1, 1142 (2006)
• Kumar, V., et al.: Bioorg. Med. Chem. Lett., 18, 3667 (2006)
• Micale, N., et al.: Bioorg. Med. Chem., 17, 6505 (2006)