6,8-dimethyl-2-(pyridin-3-yl)quinoline-4-carbonyl chloride hydrochloride

• ChemBase编号: 55085
• 分子式: C17H14Cl2N2O
• 平均质量: 333.21186
• 单一同位素质量: 332.04831844
• SMILES: n1c2c(c(cc1c1cnccc1)C(=O)Cl)cc(cc2C)C.Cl
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cccnc1)C(=O)Cl.Cl
• InChI: InChI=1S/C17H13ClN2O.ClH/c1-10-6-11(2)16-13(7-10)14(17(18)21)8-15(20-16)12-4-3-5-19-9-12;/h3-9H,1-2H3;1H
• InChIKey: IFFQXBXQKBOSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-(pyridin-3-yl)quinoline-4-carbonyl chloride hydrochloride
• IUPAC传统名: 6,8-dimethyl-2-(pyridin-3-yl)quinoline-4-carbonyl chloride hydrochloride
• 别名: 6,8-Dimethyl-2-pyridin-3-ylquinoline-4-carbonyl-chloride hydrochloride

登记号

• MDL号: MFCD18205913
• PubChem SID: 162059848
• PubChem CID: 56773461

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.140093
• LogD (pH = 7.4): 4.163747
• Log P: 4.164059
• 摩尔折射率: 83.7837 cm^3
• 极化性: 34.314144 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false