2-[5-(benzyloxy)-1H-indol-3-yl]acetonitrile

• ChemBase编号: 76940
• 分子式: C17H14N2O
• 平均质量: 262.30586
• 单一同位素质量: 262.11061308
• SMILES: [nH]1c2c(cc(cc2)OCc2ccccc2)c(c1)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C17H14N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8,12H2
• InChIKey: ADPRFNVFBYHCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(benzyloxy)-1H-indol-3-yl]acetonitrile
• IUPAC传统名: 2-[5-(benzyloxy)-1H-indol-3-yl]acetonitrile
• 别名: 5-苄氧基吲哚-3-乙腈; 5-(Benzyloxy)-3-(cyanomethyl)-1H-indole; [5-(Benzyloxy)-1H-indol-3-yl]acetonitrile; 5-Benzyloxyindole-3-acetonitrile; NSC 73391; (5-Benzyloxyindol-3-yl)acetonitrile; 5-BENZYLOXYINDOLE-3-ACETONITRILE

登记号

• CAS号: 2436-15-9
• MDL号: MFCD00022730
• PubChem SID: 24880386; 162041839
• PubChem CID: 252139

理论计算性质

• Acid pKa: 14.351334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3345068
• LogD (pH = 7.4): 3.3345068
• Log P: 3.3345068
• 摩尔折射率: 78.5072 cm^3
• 极化性: 31.215479 Å^3
• 极化表面积: 48.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 76-80 °C(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C17H14N2O

详细说明

MP Biomedicals - 05213700

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 567701

包装
5 g in glass bottle
Application

• Reactant for preparation of of β-carboline derivatives as antioxidants in the LDL oxidation model1
• Reactant for preparation of indole-N-acetic acid derivatives as aldose reductase inhibitors for diabetic complications treatment2
• Reactant for preparation of tryptamine analogs as antihypertensive agents3