3-[(2-13C,1,3-15N2)-1H-imidazol-4-ylmethyl]-2-methylbenzoic acid

• ChemBase编号: 163725
• 分子式: C12H12N2O2
• 平均质量: 219.21535263
• 单一同位素质量: 219.08730226
• SMILES: c1c(c(c(cc1)C(=O)O)C)Cc1[15n][13cH][15nH]c1
• Canonical SMILES: OC(=O)c1cccc(c1C)Cc1c[15nH][13cH][15n]1
• InChI: InChI=1S/C12H12N2O2/c1-8-9(5-10-6-13-7-14-10)3-2-4-11(8)12(15)16/h2-4,6-7H,5H2,1H3,(H,13,14)(H,15,16)/i7+1,13+1,14+1
• InChIKey: UYLYCKVCJPJDEL-BRALYQIWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-^1^3C,1,3-^1^5N₂)-1H-imidazol-4-ylmethyl]-2-methylbenzoic acid
• IUPAC传统名: 3-[(2-^1^3C,1,3-^1^5N₂)-1H-imidazol-4-ylmethyl]-2-methylbenzoic acid
• 别名: 3-(1H-Imidazol-5-ylmethyl)-2-methylbenzoic Acid-13C,15N2; 3-Carboxy Detomidine-13C,15N2

登记号

• PubChem SID: 162257860
• PubChem CID: 71314531

理论计算性质

• Acid pKa: 3.9363334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69851893
• LogD (pH = 7.4): -0.11217923
• Log P: 0.7340578
• 摩尔折射率: 60.6236 cm^3
• 极化性: 22.595058 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C177917

The major labelled metabolite of the drug Detomidine.

参考文献

• Salonen, J.S., et al.: Eur. J. Drug Metab. Pharmacokinet., 13, 59 (1988)