5-methoxy-1H-indole-3-carbaldehyde

• ChemBase编号: 15084
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C=O
• Canonical SMILES: COc1ccc2c(c1)c(C=O)c[nH]2
• InChI: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
• InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1H-indole-3-carbaldehyde
• IUPAC传统名: 5-methoxy-1H-indole-3-carbaldehyde
• 别名: 5-甲氧基吲哚-3-甲醛; 3-Formyl-5-methoxyindole; NSC 521754; 5-Methoxyindole-3-carboxaldehyde; 5-Methoxy-1H-indole-3-carbaldehyde; 5-Methoxy-1H-indole-3-carboxaldehyde; 5-Methoxyindole-3-carboxyaldehyde

登记号

• CAS号: 10601-19-1
• EC号: 234-220-5
• MDL号: MFCD00005623
• Beilstein号: 132769
• PubChem SID: 160978391; 24896652
• PubChem CID: 82758

理论计算性质

• Acid pKa: 13.79233
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6268389
• LogD (pH = 7.4): 1.6268387
• Log P: 1.6268389
• 摩尔折射率: 50.1917 cm^3
• 极化性: 19.955873 Å^3
• 极化表面积: 42.09 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: 178 - 180 °C; 179 - 181°C; 179-183 °C(lit.); 179-183°C; 179-183°C; 180-184°C
• 疏水性(logP): 1.881

安全信息

• 保存注意事项: Air Sensitive; Irritant; IRRITANT, AIR SENSITIVE
• 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: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: >95%; ≥99%; 95%; 98%; 99%
• Empirical Formula (Hill Notation): C10H9NO2
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - M14943

包装
1 g in glass bottle
100 mg in glass bottle
Application

• reactant in synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators1
• reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II
• reactant in preparation of imidazopyridines and imidazobenzothiazoles2
• reactant in preparation of fluorescent neuroactive probes for brain imaging3
• reactant in preparation of antibacterial agents4
• reactant in synthesis of antiandrogens5