7-chloro-8-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride

• ChemBase编号: 56614
• 分子式: C16H11Cl2NOS
• 平均质量: 336.23564
• 单一同位素质量: 334.99384034
• SMILES: c12nc(c3sc(cc3)C)cc(c1ccc(c2C)Cl)C(=O)Cl
• Canonical SMILES: Cc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C16H11Cl2NOS/c1-8-3-6-14(21-8)13-7-11(16(18)20)10-4-5-12(17)9(2)15(10)19-13/h3-7H,1-2H3
• InChIKey: MBBRKRFJOZLRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-8-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC传统名: 7-chloro-8-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• 别名: 7-Chloro-8-methyl-2-(5-methyl-2-thienyl)quinoline-4-carbonyl chloride

登记号

• MDL号: MFCD03422892
• PubChem SID: 162061377
• PubChem CID: 46779512

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8953633
• LogD (pH = 7.4): 5.895364
• Log P: 5.895364
• 摩尔折射率: 87.6504 cm^3
• 极化性: 35.691887 Å^3
• 极化表面积: 29.96 Å^2

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false