2-chloro-4-methyl-6H,7H,8H-cyclopenta[g]quinoline

• ChemBase编号: 143790
• 分子式: C13H12ClN
• 平均质量: 217.69408
• 单一同位素质量: 217.06582707
• SMILES: Cc1cc(nc2c1cc1c(c2)CCC1)Cl
• Canonical SMILES: Clc1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C13H12ClN/c1-8-5-13(14)15-12-7-10-4-2-3-9(10)6-11(8)12/h5-7H,2-4H2,1H3
• InChIKey: PPGREYUBXFOZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-methyl-6H,7H,8H-cyclopenta[g]quinoline
• IUPAC传统名: 2-chloro-4-methyl-6H,7H,8H-cyclopenta[g]quinoline
• 别名: 2-chloro-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinoline; 2-Chloro-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinoline

登记号

• CAS号: 361982-79-8
• MDL号: MFCD02648284
• PubChem SID: 162238007
• PubChem CID: 24215804

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.476148
• LogD (pH = 7.4): 4.476228
• Log P: 4.476229
• 摩尔折射率: 63.7678 cm^3
• 极化性: 25.291649 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H12ClN

详细说明

Sigma Aldrich - CBR00561

Other Notes
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