methyl 3-[(1E)-(hydroxyimino)methyl]-1H-indole-2-carboxylate

• ChemBase编号: 40899
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: c1(c(c2c([nH]1)cccc2)/C=N/O)C(=O)OC
• Canonical SMILES: O/N=C/c1c([nH]c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C11H10N2O3/c1-16-11(14)10-8(6-12-15)7-4-2-3-5-9(7)13-10/h2-6,13,15H,1H3/b12-6+
• InChIKey: JHOPJHRKUMGBEK-WUXMJOGZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1E)-(hydroxyimino)methyl]-1H-indole-2-carboxylate; methyl 3-[(hydroxyimino)methyl]-1H-indole-2-carboxylate
• IUPAC传统名: methyl 3-[(1E)-(hydroxyimino)methyl]-1H-indole-2-carboxylate; methyl 3-[(hydroxyimino)methyl]-1H-indole-2-carboxylate
• 别名: Methyl 3-[(hydroxyimino)methyl]-1H-indole-2-carboxylate; Methyl 3-[(hydroxyimino)methyl]indole-2-carboxylate

登记号

• CAS号: 861211-41-8
• MDL号: MFCD04125006
• PubChem SID: 162045662
• PubChem CID: 24213734

理论计算性质

• Acid pKa: 9.129757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7172668
• LogD (pH = 7.4): 1.7095889
• Log P: 1.717468
• 摩尔折射率: 59.453 cm^3
• 极化性: 23.213154 Å^3
• 极化表面积: 74.68 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: 206 - 208 °C; 206-208°C

安全信息

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

产品相关信息

• 纯度: >95%