4-(3-{[bis(2H3)methylcarbamoyl]methyl}-6-methylimidazo[1,2-a]pyridin-2-yl)benzoic acid

• ChemBase编号: 179665
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1cc(cn2c1nc(c2CC(=O)N(C)C)c1ccc(cc1)C(=O)O)C
• Canonical SMILES: Cc1ccc2n(c1)c(CC(=O)N(C)C)c(n2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H19N3O3/c1-12-4-9-16-20-18(13-5-7-14(8-6-13)19(24)25)15(22(16)11-12)10-17(23)21(2)3/h4-9,11H,10H2,1-3H3,(H,24,25)
• InChIKey: FELZONDEFBLTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[bis(^2H₃)methylcarbamoyl]methyl}-6-methylimidazo[1,2-a]pyridin-2-yl)benzoic acid
• IUPAC传统名: 4-(3-{[bis(^2H₃)methylcarbamoyl]methyl}-6-methylimidazo[1,2-a]pyridin-2-yl)benzoic acid
• 别名: 4-[3-[2-(Dimethylamino-d6)-2-oxoethyl]-6-methylimidazo[1,2-a]pyridin-2-yl]benzoic Acid; SL 84.0589-d6; Zolpidem-d6 Carboxylic Acid; Zolpidem-d6 Phenyl-4-carboxylic Acid

登记号

• CAS号: 1189868-12-9
• PubChem SID: 164235575
• PubChem CID: 46783281

理论计算性质

• Acid pKa: 3.8744142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46754956
• LogD (pH = 7.4): -0.8861249
• Log P: 0.60623354
• 摩尔折射率: 95.7987 cm^3
• 极化性: 36.892555 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White to Off-White Solid
• 熔点: 268-271°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - Z650017

A major labelled metabolite of Zolpidem.

参考文献

• Crestani, F., et al.: Br. J. Pharmacol., 131, 1251 (2000)
• Li, Q., et al.: Bioorg. Med. Chem. Lett., 12, 465 (2000)
• Goulle, J., et al.: Ther. Drug Monit., 26, 206 (2000)
• Ohkanda, J., et al.: J. Med. Chem., 47, 432 (2000)
• Blackaby, W., et al.: Bioorg. M