1-acetyl-1H-indole-3-carbaldehyde

• ChemBase编号: 91254
• 分子式: C11H9NO2
• 平均质量: 187.19466
• 单一同位素质量: 187.06332853
• SMILES: n1(c2c(cccc2)c(c1)C=O)C(=O)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3
• InChIKey: LCJLFGSKHBDOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-acetylindole-3-carbaldehyde
• 别名: N-乙酰基吲哚-3-甲醛; 1-Acetyl-3-formyl-1H-indole; 1-Acetyl-1H-indole-3-carboxaldehyde; N-Acetylindol-3-carboxaldehyde; NSC 61289; 1-Acetyl-3-indolecarboxaldehyde; 1-acetyl-1H-indole-3-carbaldehyde; 1-Acetylindole-3-carboxaldehyde

登记号

• CAS号: 22948-94-3
• EC号: 245-347-0
• MDL号: MFCD00039691
• PubChem SID: 162077958; 24863403
• PubChem CID: 89915

理论计算性质

• Acid pKa: 19.867134
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1043192
• LogD (pH = 7.4): 1.1043192
• Log P: 1.1043192
• 摩尔折射率: 52.9988 cm^3
• 极化性: 21.177412 Å^3
• 极化表面积: 39.07 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: 160-164°C; 165 °C(lit.); 165°C
• 分配系数: 2.03

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; 26-37
• TSCA收录: 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; 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H9NO2

详细说明

Sigma Aldrich - 375772

包装
5 g in glass bottle
Application
Reactant for synthesis of α-ketoamides as inhibitors of Dengue virus protease with antiviral activity in cell-culture1Reactant for preparation of homoallylic amines as antimicrobial agents2Reactant for preparation of pyrrole-based hydrazones as potential tuberculostatics3Reactant for synthesis of neoechinulin A and derivatives4Reactant for synthesis of substituted (Z)-2-(N-benzylindol-3-ylmethylene)quinuclidin-3-one and (Z)-(±)-2-(N-benzylindol-3-ylmethylene)quinuclidin-3-ol derivatives as potent thermal sensitizing agents5Reactant for preparation of RNA-specific live cell imaging probes E36, E144 and F226