2-(phenylamino)benzoic acid

• ChemBase编号: 23557
• 分子式: C13H11NO2
• 平均质量: 213.23194
• 单一同位素质量: 213.0789786
• SMILES: c1(c(Nc2ccccc2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1ccccc1
• InChI: InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
• InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)benzoic acid
• IUPAC传统名: phenylanthranilic acid; 2-(phenylamino)benzoic acid
• 别名: 2-(苯氨基)苯甲酸; 二苯胺-2-羧酸; N-苯基邻氨基苯甲酸; 2-(phenylamino)benzoic acid; 2-Anilinobenzoic acid; 2-(Phenylamino)benzoic acid; Diphenylamine-2-carboxylic acid; N-Phenylanthranilic acid; N-PHENYLANTHRANILIC ACID; DPC; DIPHENYLAMINE-2-CARBOXYLIC ACID; Fenamic acid; N-Phenylanthranilic acid

登记号

• CAS号: 91-40-7
• EC号: 202-066-8
• MDL号: MFCD00002421
• Beilstein号: 1456607
• 默克索引号: 147273
• PubChem SID: 24887263; 24887261; 160986864; 24277868
• PubChem CID: 4386
• CHEMBL: 23832
• 维基百科标题: Fenamic_acid

理论计算性质

• Acid pKa: 3.8841088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7495527
• LogD (pH = 7.4): 1.1489302
• Log P: 4.3707547
• 摩尔折射率: 61.8004 cm^3
• 极化性: 23.382624 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 182-185 °C; 182-185 °C(lit.); 185-188°C

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: CB3730000
• 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: 26-36; 26-37
• TSCA收录: false; 是
• 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

药理学性质

• 相关基因信息: human ... TTR(7276)
• 生物活性机理: Chloride channel blocker

产品相关信息

• 纯度: ≥95% (T); ≥97.0% (T); 98%; 99%
• 级别: technical
• 燃烧残渣: ≤0.05%
• 应用领域: Cardiant
• 品质说明: redox indicator for the detection of vanadium
• 线性分子式: 2-(C6H5NH)C6H4CO2H

详细说明

MP Biomedicals - 05217746

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144509

包装
25 g in poly bottle

Sigma Aldrich - 78153

包装
100 g in poly bottle

Sigma Aldrich - 78150

General description
请访问 滴定中心 了解更多信息。

参考文献

• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 238C, (ir)
• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 1164C, (nmr)
• Ullmann, F. et al., Annalen, 1907, 355, 312
• Wieland, H. et al., Ber., 1915, 48, 1117
• Bauer, K., Chem. Ber., 1950, 83, 10
• Lederer, M., Anal. Chim. Acta, 1952, 6, 1, (use)
• Org. Synth., Coll. Vol., 4, 1963, 15
• Di Stefano, A. et al., Pfluegers Arch., 1985, 405, S95-S100, (pharmacol)
• Brown, C.D.A. et al., Br. J. Pharmacol., 1996, 118, 443-444, (pharmacol)
• Pellon, R.F. et al., Synth. Commun., 1996, 26, 3877, (synth)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PEG500