ethyl 3-iodo-1-methyl-1H-indazole-5-carboxylate

• ChemBase编号: 64473
• 分子式: C11H11IN2O2
• 平均质量: 330.12171
• 单一同位素质量: 329.9865256
• SMILES: c12c(nn(c1ccc(c2)C(=O)OCC)C)I
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(I)nn2C
• InChI: InChI=1S/C11H11IN2O2/c1-3-16-11(15)7-4-5-9-8(6-7)10(12)13-14(9)2/h4-6H,3H2,1-2H3
• InChIKey: JEJSWZWBJRYGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-iodo-1-methyl-1H-indazole-5-carboxylate
• IUPAC传统名: ethyl 3-iodo-1-methylindazole-5-carboxylate
• 别名: 3-Iodo-1-methyl-1H-indazole-5-carboxylic acid ethyl ester; Ethyl 3-iodo-1-methyl-1H-indazole-5-carboxylate; 3-Iodo-1-methyl-1H-indazole-5-carboxylic acid ethyl ester

登记号

• CAS号: 1092351-68-2
• MDL号: MFCD11109380
• PubChem SID: 162030212
• PubChem CID: 37818627

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7418005
• LogD (pH = 7.4): 2.7418008
• Log P: 2.7418008
• 摩尔折射率: 81.1336 cm^3
• 极化性: 27.879883 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%