2-(5-methoxy-1H-indol-3-yl)acetonitrile

• ChemBase编号: 16373
• 分子式: C11H10N2O
• 平均质量: 186.2099
• 单一同位素质量: 186.07931295
• SMILES: [nH]1cc(c2cc(ccc12)OC)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C11H10N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4H2,1H3
• InChIKey: ZBQCXEREMRGOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-1H-indol-3-yl)acetonitrile
• IUPAC传统名: 2-(5-methoxy-1H-indol-3-yl)acetonitrile
• 别名: 5-甲氧基吲哚-3-乙腈; 5-Methoxyindole-3-acetonitrile; 3-(Cyanomethyl)-5-methoxy-1H-indole; (5-Methoxy-1H-indol-3-yl)acetonitrile; 3-(Cyanomethyl)-5-methoxyindole; 5-Methoxy-3-indolylacetonitrile

登记号

• CAS号: 2436-17-1
• MDL号: MFCD02094163
• PubChem SID: 24880382; 160979680
• PubChem CID: 3564783

理论计算性质

• Acid pKa: 14.361561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6100338
• LogD (pH = 7.4): 1.6100336
• Log P: 1.6100338
• 摩尔折射率: 53.8946 cm^3
• 极化性: 21.585411 Å^3
• 极化表面积: 48.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 65-69 °C(lit.); 65-69°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C11H10N2O

详细说明

Sigma Aldrich - 567655

包装
5 g in glass bottle
Application
Reactant for preparation of (-)- and (+)-debromoflustramine B and its analogues as selective butyrylcholinesterase inhibitors1Reactant for preparation of carboline analogs as potent MAPKAP-K2 inhibitors2Reactant for preparation of indole-N-acetic acid derivatives as aldose reductase inhibitors for diabetic complications treatment3Reactant for preparation of debromoflustramine B and labeled Me(3a)-13C-physostigmine4Reactant for preparation of physostigmine and physovenine5Reactant for preparation of phenethyl substituted indole derivatives as melatoninergic agonists and antagonists6