4-[(2-aminoethyl)sulfanyl]-6-methyl-2-(trifluoromethyl)quinoline

• ChemBase编号: 100410
• 分子式: C13H13F3N2S
• 平均质量: 286.3159296
• 单一同位素质量: 286.07515409
• SMILES: n1c(cc(c2c1ccc(c2)C)SCCN)C(F)(F)F
• Canonical SMILES: NCCSc1cc(nc2c1cc(C)cc2)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2S/c1-8-2-3-10-9(6-8)11(19-5-4-17)7-12(18-10)13(14,15)16/h2-3,6-7H,4-5,17H2,1H3
• InChIKey: BBMCLMUUDPOABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminoethyl)sulfanyl]-6-methyl-2-(trifluoromethyl)quinoline
• IUPAC传统名: 4-[(2-aminoethyl)sulfanyl]-6-methyl-2-(trifluoromethyl)quinoline
• 别名: 4-(2-Aminoethylthio)-6-methyl-2-(trifluoromethyl)quinoline 97%

登记号

• MDL号: MFCD04038214
• PubChem SID: 162086468
• PubChem CID: 2737668

理论计算性质

• Log P: 3.4795685
• 摩尔折射率: 71.5341 cm^3
• 极化性: 27.906418 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4913652
• LogD (pH = 7.4): 1.4282548

分子性质

安全信息

• 保存注意事项: Irritant/Stench