1H-indole-6-carboxylic acid

• ChemBase编号: 10059
• 分子式: C9H7NO2
• 平均质量: 161.15738
• 单一同位素质量: 161.04767847
• SMILES: [nH]1ccc2c1cc(cc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
• InChIKey: GHTDODSYDCPOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-6-carboxylic acid
• IUPAC传统名: 1H-indole-6-carboxylic acid
• 别名: 吲哚-6-羧酸; 吲哚-6-甲酸; Indole-6-carboxylic acid; 1H-Indole-6-carboxylic acid; 6-Carboxyindole; Indole-6-carboxylic acid

登记号

• CAS号: 1670-81-1; 1670-82-2
• EC号: 000-000-0
• MDL号: MFCD00210441
• Beilstein号: 123991
• PubChem SID: 24880873; 160973366
• PubChem CID: 595230

理论计算性质

• Acid pKa: 3.6227784
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.14378846
• LogD (pH = 7.4): -1.6053637
• Log P: 1.7295908
• 摩尔折射率: 44.4007 cm^3
• 极化性: 17.858837 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: ~255 °C; 249-253 °C(lit.); 249-253(dec.)°C; 256-259°C; 258 - 259°C; ca 258°C dec.
• 分配系数: 1.989
• 疏水性(logP): 2.067

安全信息

• 保存注意事项: Irritant/Light Sensitive/Store under Argon/Keep Cold
• 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

产品相关信息

• 纯度: ≥97.0% (T); 95%; 95+%; 97%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C9H7NO2

详细说明

Sigma Aldrich - 576662

包装
5 g in glass bottle
Application

• Reactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase1
• Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2
• Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway3
• Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity4
• Reactant for preparation of pyridinyl carboxylates via esterification with chlorohydroxypyridine as SARS-CoV 3CL proinhibitors5
• Reactant for preparation of (indolecarbonyl)-D-phenylglycinamide amides as factor Xa inhibitors6

Sigma Aldrich - 57235

Caution
可能变为深黄色
Application

• Reactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase1
• Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2
• Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway3
• Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity4
• Reactant for preparation of pyridinyl carboxylates via esterification with chlorohydroxypyridine as SARS-CoV 3CL proinhibitors5
• Reactant for preparation of (indolecarbonyl)-D-phenylglycinamide amides as factor Xa inhibitors6