2-methyl-1H-indole-3-carbaldehyde

• ChemBase编号: 24754
• 分子式: C10H9NO
• 平均质量: 159.18456
• 单一同位素质量: 159.06841391
• SMILES: c1(c([nH]c2c1cccc2)C)C=O
• Canonical SMILES: O=Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3
• InChIKey: CYZIVXOEJNAIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1H-indole-3-carbaldehyde
• IUPAC传统名: 2-methyl-1H-indole-3-carbaldehyde
• 别名: 2-甲基吲哚-3-甲醛; 3-Formyl-2-methyl-1H-indole; 2-Methyl-1H-indole-3-carboxaldehyde; NSC 11895; 2-Methylindole-3-carboxaldehyde; 3-Formyl-2-methylindole; 2-Methyl-1H-indole-3-carbaldehyde

登记号

• CAS号: 5416-80-8
• EC号: 226-512-6
• MDL号: MFCD00012077
• PubChem SID: 24855741; 160988061
• PubChem CID: 73166

理论计算性质

• Acid pKa: 13.788068
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9840715
• LogD (pH = 7.4): 1.9840714
• Log P: 1.9840715
• 摩尔折射率: 48.8782 cm^3
• 极化性: 19.238382 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: 200-201 °C(lit.); 200-201°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store at -20°C
• 德国WGK号: 3
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9NO

详细说明

Sigma Aldrich - 262439

包装
25, 100 g in glass bottle
Application
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Fluorescent sensors (BODIPY)2
• Antimicrobial agents against methicillin-resistant Staphylococcus aureus3
• G protein-coupled receptor CRTh2 antagonists4
• Inhibitors of PI3 kinase-α5
• Antitubercular agents6
• Anti-inflammatory agents7
• Mycobacterium tuberculosis protein tyrosine phosphatase B8
• Glucocorticoid receptor ligands9
• Agents stimulating neurite outgrowth10