2-[(2-methylphenyl)formamido]acetic acid

• ChemBase编号: 149696
• 分子式: C10H11NO3
• 平均质量: 193.19924
• 单一同位素质量: 193.07389322
• SMILES: Cc1ccccc1C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccccc1C
• InChI: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
• InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylphenyl)formamido]acetic acid
• IUPAC传统名: methyl hippurate
• 别名: N-邻甲苯酸甘氨酸; 邻甲基苯甲酰氨基乙酸; 2-甲基马尿酸; N-(2-Methylbenzoyl)glycine; o-Toluric acid; 2-Methylhippuric acid; NSC 163983; o-Methylhippuric Acid; 2-Methyl Hippuric Acid

登记号

• CAS号: 42013-20-7
• EC号: 255-622-7
• MDL号: MFCD00050991
• PubChem SID: 24859706; 162243858
• PubChem CID: 91637

理论计算性质

• Acid pKa: 3.7558115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7059248
• LogD (pH = 7.4): -2.2431564
• Log P: 1.0389669
• 摩尔折射率: 51.1589 cm^3
• 极化性: 19.161432 Å^3
• 极化表面积: 66.4 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: 161-164 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• 线性分子式: CH3C6H4CONHCH2CO2H

详细说明

Sigma Aldrich - 328006

包装
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 328006.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - M311980

The main metabolite of o-xylene.

参考文献

• Gregus, Z., et al.: Drug Metab. Dispos., 26, 1082 (1998)
• Gregus, Z., et al.: Xenobiotica, 29, 547 (1998)
• Gonzalez-Reche, L., et al.: Arch. Toxicol., 77, 80 (1998)