ethyl 7-amino-2H,5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate

• ChemBase编号: 194343
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: c1([nH]c2c(c1N)cc1c(c2)OCO1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1N)cc1c(c2)OCO1
• InChI: InChI=1S/C12H12N2O4/c1-2-16-12(15)11-10(13)6-3-8-9(18-5-17-8)4-7(6)14-11/h3-4,14H,2,5,13H2,1H3
• InChIKey: KWNIRQADTJXGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-amino-2H,5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate
• IUPAC传统名: ethyl 7-amino-2H,5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate

登记号

• PubChem SID: 164250253
• PubChem CID: 906779

理论计算性质

• Acid pKa: 14.349283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7966014
• LogD (pH = 7.4): 1.7966013
• Log P: 1.7966014
• 摩尔折射率: 64.2632 cm^3
• 极化性: 25.421434 Å^3
• 极化表面积: 86.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds