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

• ChemBase编号: 91461
• 分子式: C12H14ClNO3
• 平均质量: 255.69746
• 单一同位素质量: 255.06622099
• SMILES: C[N+]1=Cc2c(c3c(cc2CC1)OCO3)OC.[Cl-]
• Canonical SMILES: COc1c2C=[N+](C)CCc2cc2c1OCO2.[Cl-]
• InChI: InChI=1S/C12H14NO3.ClH/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: BWQAGVANIBSWBW-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 chloride
• IUPAC传统名: 4-methoxy-6-methyl-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
• 别名: Cotarnine chloride; 7,8-Dihydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolinium Chloride; Cotarninium Chloride; Stypticin

登记号

• CAS号: 10018-19-6
• MDL号: MFCD00867496
• PubChem SID: 162078160
• PubChem CID: 160908

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: Chloroform; Methanol; Water
• 外观: Light Yellow Solid
• 熔点: 188-190°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Apollo Scientific Ltd - OR7175T

An oxidative degradation product of the drug ""Noscapine"".

Toronto Research Chemicals - C717500

An oxidative degradation product of the drug Noscapine.

参考文献

• Johansson, M., et al.: J. Pharm. Biomed. Anal., 7, 1055 (1989)
• Ukhin, L., et al.: Chem. Nat. Compds., 40, 156 (1989)