1H-indole-3-carbaldehyde

• ChemBase编号: 30467
• 分子式: C9H7NO
• 平均质量: 145.15798
• 单一同位素质量: 145.05276385
• SMILES: c1(c[nH]c2c1cccc2)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
• InChIKey: OLNJUISKUQQNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-3-carbaldehyde
• IUPAC传统名: indole-3-carboxaldehyde
• 别名: 吲哚-3-甲醛; INDOLE-3-ALDEHYDE; 3-Formyl-1H-indole; 1H-Indole-3-carboxaldehyde 96%; Indole-3-carboxaldehyde; 1H-Indole-3-carbaldehyde; β-Indolylaldehyde; 3-Indolylformaldehyde; 3-Formylindole; Indole-3-carbaldehyde; NSC 10118; Indole-3-carboxaldehyde

登记号

• CAS号: 487-89-8
• EC号: 207-665-8
• MDL号: MFCD00005622
• Beilstein号: 114117
• PubChem SID: 160993774; 24847903; 24874779
• PubChem CID: 10256

理论计算性质

• Acid pKa: 13.54281
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.7845101
• LogD (pH = 7.4): 1.7845099
• Log P: 1.7845101
• 摩尔折射率: 43.7285 cm^3
• 极化性: 17.474705 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

• 熔点: 190-192°C; 193-198 °C; 193-198 °C(lit.); 195-198°C
• 闪点: 240°C(464°F)

安全信息

• 保存注意事项: Air Sensitive; Irritant; IRRITANT, KEEP COLD, STORED UNDER ARGON
• RTECS编号: NL5993600
• 德国WGK号: 3
• TSCA收录: false; 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (T); 97%; 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C9H7NO

详细说明

MP Biomedicals - 05201624

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129445

包装
25 g in poly bottle
5 g in glass bottle
Application
Reactant for preparation of:
• Analgesic agents1
• Hypoglycemic agents2
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators3
• Antibacterial and antifungal agents4
• Antiamoebic and cytotoxic agents5
• Inhibitors of the Dengue virus protease with antiviral activity in cell-culture6
• Curcumin analogues as possible anti-proliferative & anti-inflammatory agents7
• Inhibitors of Bcl-2 family proteins8
• Inhibitors of the C-terminal domain of RNA Polymerase II as antitumor agents
• Inhibitors of TNF-α and IL-6 with anti-tubercular activity9
合成高级吲哚的原料，包括异吲哚并[2,1-a]吲哚、甲基多孔海绵素 以及4-取代四氢苯并[cd]吲哚。

Sigma Aldrich - 57210

Application
Reactant for preparation of:
• Analgesic agents1
• Hypoglycemic agents2
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators3
• Antibacterial and antifungal agents4
• Antiamoebic and cytotoxic agents5
• Inhibitors of the Dengue virus protease with antiviral activity in cell-culture6
• Curcumin analogues as possible anti-proliferative & anti-inflammatory agents7
• Inhibitors of Bcl-2 family proteins8
• Inhibitors of the C-terminal domain of RNA Polymerase II as antitumor agents
• Inhibitors of TNF-α and IL-6 with anti-tubercular activity9