5-fluoro-1H-indole-2-carboxylic acid

• ChemBase编号: 30152
• 分子式: C9H6FNO2
• 平均质量: 179.1478432
• 单一同位素质量: 179.03825666
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-fluoro-1H-indole-2-carboxylic acid
• 别名: 5-氟吲哚-2-甲酸; 5-Fluoro-1H-indole-2-carboxylic acid; 5-Fluoroindole-2-carboxylic acid; 5-FLUOROINDOLE-2-CARBOXYLIC ACID; 2-Carboxy-5-fluoro-1H-indole; 5-Fluoro-1H-indole-2-carboxylic acid 99%; 2-Carboxy-5-fluoroindole

登记号

• CAS号: 399-76-8
• EC号: 206-919-5
• MDL号: MFCD00005612
• Beilstein号: 153217
• PubChem SID: 160993459; 24277978
• PubChem CID: 1820

理论计算性质

• Acid pKa: 3.6013713
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.10174098
• LogD (pH = 7.4): -1.5502647
• Log P: 1.7922938
• 摩尔折射率: 44.4946 cm^3
• 极化性: 17.541271 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: 258-260°C; 259 - 261°C; 259 °C (dec.)(lit.); ca 259°C dec.
• 疏水性(logP): 2.355

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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; 26-37/39
• TSCA收录: false; 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%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C9H6FNO2

详细说明

MP Biomedicals - 02153704

Inhibitor of glycine potentiation at NMDA receptor.

Sigma Aldrich - 265128

包装
5 g in glass bottle
Application
Reactant for the synthesis of:
• Fungicidal agents1
• Antitumor agents2
• 2,3-dioxygenase (IDO) inhibitors3
• Factor Xa inhibitors4
• Enantioselective D3 receptor antagonists5
• Ligands for hFPRL1 (or ALXR) receptor in inflammation6
• Antibacterial agents7
• Inhibitors of hepatitis C virus NS3·4A protease8
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 265128.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.