{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methanamine hydrochloride

• ChemBase编号: 118926
• 分子式: C13H19ClN2O3
• 平均质量: 286.75456
• 单一同位素质量: 286.10842016
• SMILES: c12c(c3c(cc1CCN(C2CN)C)OCO3)OC.Cl
• Canonical SMILES: NCC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c1-15-4-3-8-5-10-12(18-7-17-10)13(16-2)11(8)9(15)6-14;/h5,9H,3-4,6-7,14H2,1-2H3;1H
• InChIKey: JOTDKSNXYWLFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methanamine hydrochloride
• IUPAC传统名: {4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methanamine hydrochloride
• 别名: (4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanamine hydrochloride

登记号

• PubChem SID: 162107203
• PubChem CID: 51051758

理论计算性质

• 极化表面积: 56.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3038013
• LogD (pH = 7.4): -0.805593
• Log P: 0.6828765
• 摩尔折射率: 67.7604 cm^3
• 极化性: 26.76592 Å^3

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds