lithium(1+) ion 2-[(6-methoxy-2-methylquinolin-4-yl)sulfanyl]acetate

• ChemBase编号: 121504
• 分子式: C13H12LiNO3S
• 平均质量: 269.24528
• 单一同位素质量: 269.0697938
• SMILES: c12c(cc(nc1ccc(c2)OC)C)SCC(=O)[O-].[Li+]
• Canonical SMILES: COc1ccc2c(c1)c(SCC(=O)[O-])cc(n2)C.[Li+]
• InChI: InChI=1S/C13H13NO3S.Li/c1-8-5-12(18-7-13(15)16)10-6-9(17-2)3-4-11(10)14-8;/h3-6H,7H2,1-2H3,(H,15,16);/q;+1/p-1
• InChIKey: PPQSJXJMBCMUJB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: lithium(1+) ion 2-[(6-methoxy-2-methylquinolin-4-yl)sulfanyl]acetate
• IUPAC传统名: lithium(1+) ion 2-[(6-methoxy-2-methylquinolin-4-yl)sulfanyl]acetate
• 别名: lithium 2-((6-methoxy-2-methylquinolin-4-yl)thio)acetate

登记号

• PubChem SID: 162215857
• PubChem CID: 23667426

理论计算性质

• Acid pKa: 3.756374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17537944
• LogD (pH = 7.4): -1.2755318
• Log P: 0.40598866
• 摩尔折射率: 80.8622 cm^3
• 极化性: 28.34706 Å^3
• 极化表面积: 62.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Li+