1H-indole-5-carbaldehyde

• ChemBase编号: 18786
• 分子式: C9H7NO
• 平均质量: 145.15798
• 单一同位素质量: 145.05276385
• SMILES: c12c([nH]cc1)ccc(c2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H7NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-6,10H
• InChIKey: ADZUEEUKBYCSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-5-carbaldehyde
• IUPAC传统名: 1H-indole-5-carbaldehyde
• 别名: 吲哚-5-甲醛; 5-Formylindole; Indole-5-carboxaldehyde; 5-Formyl-1H-indole; 1H-Indole-5-carboxaldehyde; Indole-5-carboxaldehyde; 1H-indole-5-carbaldehyde; Indole-5-carbaldehyde; 1H-Indole-5-carbaldehyde

登记号

• CAS号: 1196-69-6
• MDL号: MFCD02093664
• PubChem SID: 160982093; 24873717
• PubChem CID: 589040

理论计算性质

• Acid pKa: 15.885207
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.7845101
• LogD (pH = 7.4): 1.7845101
• Log P: 1.7845101
• 摩尔折射率: 43.7285 cm^3
• 极化性: 17.467966 Å^3
• 极化表面积: 32.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Red Solid
• 熔点: 100-101°C; 100-103 °C(lit.); 80-82°C; 96-100°C; 96-103°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C9H7NO

详细说明

Sigma Aldrich - 513830

包装
5 g in poly bottle
Application

• Reactant in preparation of curcumin derivatives as anti-proliferative & anti-inflammatory agents1
• Reactant in preparation of analogs of botulinum neurotoxin serotype A protease inhibitors2
• Reactant in stereoselective synthesis of dibenzylideneacetone derivatives as β-amyloid imaging probes3
• Reactant in synthesis of para-para stilbenophanes by McMurry coupling4
• Reactant in stereoselective synthesis of heteroaromatic (E)-α,β-unsaturated ketones from aldehydes5
• Reactant in structure-based drug design of aurora kinase A inhibitors6