4-(2-hydroxy-3-{[(2H7)propan-2-yl]amino}propoxy)benzoic acid

• ChemBase编号: 170600
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: c1cc(ccc1C(=O)O)OCC(CNC(C)C)O
• Canonical SMILES: OC(COc1ccc(cc1)C(=O)O)CNC(C)C
• InChI: InChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)
• InChIKey: WONQRVASZHJNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-3-{[(^2H₇)propan-2-yl]amino}propoxy)benzoic acid
• IUPAC传统名: 4-{2-hydroxy-3-[(^2H₇)propan-2-ylamino]propoxy}benzoic acid
• 别名: 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzoic Acid-d7; H 112/02-d7; 4-(2-Hydroxy-3-isopropylaminopropoxy)benzoic Acid-d7

登记号

• PubChem SID: 164226510
• PubChem CID: 71749049

理论计算性质

• Acid pKa: 4.358779
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2440922
• LogD (pH = 7.4): -1.2215236
• Log P: -1.2207314
• 摩尔折射率: 67.6317 cm^3
• 极化性: 26.542475 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H943577

The major labelled metabolite of Bisoprolol (B510500).

参考文献

• Heberer, T., et al.: Toxicol. Lett., 131, 5 (2002)
• Boxall, A., et al.: Environ. Sci. Technol., 38, 368A (2002)
• Huschek, G., et al.: Environ. Toxicol., 19, 226 (2002)
• Larsen, T., et al.: J. Biotechnol., 113, 295 (2004)