4-methoxy-6-methyl-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 119339
• 分子式: C12H14INO3
• 平均质量: 347.14893
• 单一同位素质量: 347.00184131
• SMILES: c12c(c3c(cc1CC[N+](=C2)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2C=[N+](C)CCc2cc2c1OCO2.[I-]
• InChI: InChI=1S/C12H14NO3.HI/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5-6H,3-4,7H2,1-2H3;1H/q+1;/p-1
• InChIKey: NBQXHDRCUOJFQO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 4-methoxy-6-methyl-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• 别名: 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide; 7,8-Dihydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolinium Iodide; Cotarnine Iodide

登记号

• CAS号: 30936-27-7
• PubChem SID: 162107529
• PubChem CID: 14432812

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.08893
• LogD (pH = 7.4): -2.08893
• Log P: -2.08893
• 摩尔折射率: 71.2471 cm^3
• 极化性: 22.882782 Å^3
• 极化表面积: 30.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Yellow Crystalline Solid

产品相关信息

• 成盐信息: I-
• 分类: Genuine Natural Compounds

详细说明

Toronto Research Chemicals - C717520

An oxidative degradation product of the drug Noscapine.

参考文献

• Sariyar, G., et al.: J. Nat. Prod., 53, 1302 (1990)