2-phenyl-1H-indole-3-carbaldehyde

• ChemBase编号: 34807
• 分子式: C15H11NO
• 平均质量: 221.25394
• 单一同位素质量: 221.08406398
• SMILES: c1(c(c2c([nH]1)cccc2)C=O)c1ccccc1
• Canonical SMILES: O=Cc1c([nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H11NO/c17-10-13-12-8-4-5-9-14(12)16-15(13)11-6-2-1-3-7-11/h1-10,16H
• InChIKey: IFIFXODAHZPTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1H-indole-3-carbaldehyde
• IUPAC传统名: 2-phenyl-1H-indole-3-carbaldehyde
• 别名: 2-苯基吲哚-3-甲醛; 2-Phenyl-1H-indole-3-carbaldehyde; 3-Formyl-2-phenylindole; 2-Phenylindole-3-carboxaldehyde

登记号

• CAS号: 25365-71-3
• MDL号: MFCD00435481
• PubChem SID: 24878676; 160998114
• PubChem CID: 613305

理论计算性质

• Acid pKa: 12.543491
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3517365
• LogD (pH = 7.4): 3.351734
• Log P: 3.3517365
• 摩尔折射率: 68.7422 cm^3
• 极化性: 28.569489 Å^3
• 极化表面积: 32.86 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: 249-253 °C(lit.); 249-253°C

安全信息

• 保存注意事项: Air Sensitive; IRRITANT
• 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
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C15H11NO

详细说明

Sigma Aldrich - 543322

包装
5 g in glass bottle
Application
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Pyrimidinones via Biginelli reaction as antimicrobial agents2
• [(phenyl)pyrazolyl]indole derivatives as antiinflammatory agents and analgesics3
• Indole thiophene chalcones via Claisen-Schmidt condensation as antimicrobial and antioxidant agents4
• Benzofuranone attached indole derivatives as PI3K inhibitors5
• Ionone-based chalcones as novel antiandrogens6
• Oxazolylindoles as antiinflammatory agents for edema7