2-chloro-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 120634
• 分子式: C12H12ClNO2
• 平均质量: 237.68218
• 单一同位素质量: 237.05565631
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(C)[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C12H12ClNO2/c1-7-12(11(15)6-13)9-5-8(16-2)3-4-10(9)14-7/h3-5,14H,6H2,1-2H3
• InChIKey: CDGIOGDQFFMQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
• 别名: 2-chloro-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone; 2-chloro-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethan-1-one

登记号

• MDL号: MFCD03848172
• PubChem SID: 162214987
• PubChem CID: 934191

理论计算性质

• Acid pKa: 13.675765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2088892
• LogD (pH = 7.4): 2.208889
• Log P: 2.2088892
• 摩尔折射率: 63.9134 cm^3
• 极化性: 25.366058 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 224 - 226°C
• 疏水性(logP): 2.613

产品相关信息

• 纯度: 95%