1H-indole-5-carboxylic acid

• ChemBase编号: 13652
• 分子式: C9H7NO2
• 平均质量: 161.15738
• 单一同位素质量: 161.04767847
• SMILES: OC(=O)c1ccc2c(c1)cc[nH]2
• Canonical SMILES: OC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
• InChIKey: IENZCGNHSIMFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-5-carboxylic acid
• IUPAC传统名: 1H-indole-5-carboxylic acid
• 别名: 吲哚-5-羧酸; 5-Carboxy-1H-indole; 1H-Indole-5-carboxylic acid; 5-Carboxyindole; Indole-5-carboxylic acid; Indole-5-carboxylic acid

登记号

• CAS号: 1670-81-1; 142396-03-0
• EC号: 216-799-6
• MDL号: MFCD00005678
• Beilstein号: 124391
• PubChem SID: 24874796; 24895968; 160976959; 24896068
• PubChem CID: 74280

理论计算性质

• Acid pKa: 3.6314352
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.13543293
• LogD (pH = 7.4): -1.6022191
• Log P: 1.7295908
• 摩尔折射率: 44.4007 cm^3
• 极化性: 17.855188 Å^3
• 极化表面积: 53.09 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: 208-212°C; 211-213 °C(lit.); 211-213°C; 211-214 °C; 212-213°C
• 分配系数: 1.989
• 疏水性(logP): 2.067

安全信息

• 保存注意事项: IRRITANT; 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: 26-37
• 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ~95% (TLC); ≥98.0% (T); 95%; 95+%; 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C9H7NO2

详细说明

MP Biomedicals - 05204697

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155027

Purity: 98% Crystalline

Sigma Aldrich - I2250

Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, as potential anticancer immunomodulators1
• Reactant for preparation of indolyl-quinolines via metal- and solvent-free autoxidative coupling reaction2
• Reactant for preparation of anthranilic acids using bromamine-B oxidant and palladium chloride catalyst3
• Reactant for synthesis of indirubin derivatives4
• Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway5
• Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity6

Sigma Aldrich - I5400

包装
1 g in glass bottle
5 g in poly bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, as potential anticancer immunomodulators1
• Reactant for preparation of indolyl-quinolines via metal- and solvent-free autoxidative coupling reaction2
• Reactant for preparation of anthranilic acids using bromamine-B oxidant and palladium chloride catalyst3
• Reactant for synthesis of indirubin derivatives4
• Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway5
• Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity6

Sigma Aldrich - 57230

Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, as potential anticancer immunomodulators1
• Reactant for preparation of indolyl-quinolines via metal- and solvent-free autoxidative coupling reaction2
• Reactant for preparation of anthranilic acids using bromamine-B oxidant and palladium chloride catalyst3
• Reactant for synthesis of indirubin derivatives4
• Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway5
• Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity6