2-[(3-chloro-2-methylphenyl)amino]benzoic acid

• ChemBase编号: 73267
• 分子式: C14H12ClNO2
• 平均质量: 261.70358
• 单一同位素质量: 261.05565631
• SMILES: c1(Nc2cccc(c2C)Cl)c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1cccc(c1C)Cl
• InChI: InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-2-methylphenyl)amino]benzoic acid
• IUPAC传统名: tolfenamic acid
• 别名: 2-(3-氯-2-甲基苯胺)苯甲酸; 2-([3-氯-2-甲苯基]氨基)苯甲酸; 托灭酸; Tolfenamic acid; 2 (3-Chloro-2-methylanilino)benzoic acid; 2-([3-Chloro-2-methylphenyl]amino)benzoic acid; Tolfenamic acid; 2-[(3-Chloro-2-methylphenyl)amino]benzoic Acid; N-(3-Chloro-o-tolyl)anthranilic Acid; Clotam; GEA 6414; Migea; N-(2-Methyl-3-chlorophenyl)anthranilic Acid; Tolfedine; Tolfine

登记号

• CAS号: 13710-19-5
• EC号: 237-264-3
• MDL号: MFCD00133865
• PubChem SID: 24899896; 162038187; 24860852
• PubChem CID: 610479

理论计算性质

• Acid pKa: 3.8788524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.86207
• LogD (pH = 7.4): 2.2637985
• Log P: 5.4882207
• 摩尔折射率: 71.6464 cm^3
• 极化性: 27.01863 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: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 203-205°C

安全信息

• 保存条件: -20°C; Refrigerator
• RTECS编号: CB2687500
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 级别: VETRANAL™, analytical standard
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C14H12ClNO2

详细说明

Selleck Chemicals - S1959

Research Area: Inflammation
Biological Activity:

Sigma Aldrich - T0535

Biochem/physiol Actions
Non-steroidal anti-inflammatory agent.1 Interferes with synthesis of β-amyloid precursor protein, and thus Aβ peptides, by promoting degradation of an essential transcription factor.2

Sigma Aldrich - 34073

Application
欧洲委员会 (EU) 2009 年 12 月 22 日第 37/2010 号关于动物源食品药理活性物质及其最大残留限值分类的规定。
Biochem/physiol Actions
Non-steroidal anti-inflammatory agent.1 Interferes with synthesis of β-amyloid precursor protein, and thus Aβ peptides, by promoting degradation of an essential transcription factor.2
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - T535300

Non-steroidal anti-inflammatory drugs (NSAIDs). A derivative of anthranilic acid, related structurally to Mefenamic and Flufenamic acids. Anti-inflammatory, analgesic.

参考文献

• Pentikaeinen, P., et al.: Eur. J. Clin. Pharmacol., 19, 359 (1981)
• Bundscherer, A., et al.: Oncol. Rep., 19, 547 (1981)
• Elwood, P., et al.: Lancet, 373, 1301 (1981)