2-{[3-(2H3)methyl-2-methylphenyl]amino}benzoic acid

• ChemBase编号: 172608
• 分子式: C15H15NO2
• 平均质量: 241.2851
• 单一同位素质量: 241.11027873
• SMILES: c1ccc(c(c1C)C)Nc1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1cccc(c1C)C
• InChI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(^2H₃)methyl-2-methylphenyl]amino}benzoic acid
• IUPAC传统名: 2-{[3-(^2H₃)methyl-2-methylphenyl]amino}benzoic acid
• 别名: 2-[(2,3-Dimethylphenyl)amino]-benzoic Acid-d3; Mefacit-d3; Mefenacid-d3; Mephenamic Acid-d3; Mefenamic Acid-d3

登记号

• PubChem SID: 164228518
• PubChem CID: 45039685

理论计算性质

• Acid pKa: 3.885851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7780464
• LogD (pH = 7.4): 2.176643
• Log P: 5.3975973
• 摩尔折射率: 71.8828 cm^3
• 极化性: 26.991156 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Solid
• 熔点: >230°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M205052

Anti-inflammatory; analgesic. A representative lot was 93% d3 and 6% d2 with no d0.