1H-indole-5-carbonitrile

• ChemBase编号: 11717
• 分子式: C9H6N2
• 平均质量: 142.15734
• 单一同位素质量: 142.0530982
• SMILES: N#Cc1ccc2[nH]ccc2c1
• Canonical SMILES: N#Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H
• InChIKey: YHYLDEVWYOFIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-5-carbonitrile
• IUPAC传统名: indole-5-cyano-
• 别名: 吲哚-5-甲腈; Indole-5-carbonitrile; Indole-5-carnonitrile; 1H-Indole-5-carbonitrile; 5-Cyanoindole; 5-Cyano-1H-indole; 1H-Indole-5-carbonitrile; 5-Cyanoindole; Indole-5-carbonitrile

登记号

• CAS号: 142396-06-3; 15861-24-2
• EC号: 239-986-4
• MDL号: MFCD00005669
• Beilstein号: 116738
• PubChem SID: 160975024; 24893140
• PubChem CID: 27513

理论计算性质

• Acid pKa: 16.096859
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.928104
• LogD (pH = 7.4): 1.928104
• Log P: 1.928104
• 摩尔折射率: 42.8661 cm^3
• 极化性: 17.426676 Å^3
• 极化表面积: 39.58 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Hexane
• 外观: Off-White Crystalline Powder
• 熔点: 104-108°C; 106-108 °C; 106-108 °C(lit.); 106-108°C; 106-109°C
• 疏水性(logP): 1.955

安全信息

• 保存条件: Refrigerator
• 保存注意事项: AIR SENSITIVE, IRRITANT-HARMFUL, LIGHT SENSITIVE; Irritant; Light Sensitive
• RTECS编号: NL5993120
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 97%; 98%; 98+%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C9H6N2

详细说明

MP Biomedicals - 02199467

Purity: 99%
M.P. 106-108

Sigma Aldrich - C92006

包装
5, 10 g in glass bottle
Application

• Reactant for parallel synthesis of dihydroisoquinolines via silver and L-proline co-catalyzed three-component coupling reaction1
• Reactant for chemoselective and regioselective preparation of benzoyl indoles2
• Reactant for preparation of novel PPARα/γ dual agonists for potential treatment of metabolic syndrome and IDDM3
• Reactant for preparation of 4,5-dihydrocyclopenta[c]quinolines by palladium-catalyzed ring-expansion reaction alkynes, using O2 as the oxidant4
• Reactant for preparation of vinylindoles by hydroarylation of alkynes using indium bromide catalyst5
• Reactant for gold catalyzed direct alkynylation using a benziodoxolone based hypervalent iodine reagent6

Sigma Aldrich - 28495

Application

• Reactant for parallel synthesis of dihydroisoquinolines via silver and L-proline co-catalyzed three-component coupling reaction1
• Reactant for chemoselective and regioselective preparation of benzoyl indoles2
• Reactant for preparation of novel PPARα/γ dual agonists for potential treatment of metabolic syndrome and IDDM3
• Reactant for preparation of 4,5-dihydrocyclopenta[c]quinolines by palladium-catalyzed ring-expansion reaction alkynes, using O2 as the oxidant4
• Reactant for preparation of vinylindoles by hydroarylation of alkynes using indium bromide catalyst5
• Reactant for gold catalyzed direct alkynylation using a benziodoxolone based hypervalent iodine reagent6

Toronto Research Chemicals - C987520

Inhibitor of enzyme.