(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid

• ChemBase编号: 171238
• 分子式: C22H18O7
• 平均质量: 394.37412
• 单一同位素质量: 394.10525292
• SMILES: c12cccc3c1c1c(cc3)ccc(c1cc2)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](O[C@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1
• InChIKey: BUCREAQPYGLZLI-SXFAUFNYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid
• 别名: 1-Pyrenyl β-D-Glucopyranosiduronic Acid; 1-Hydroxypyrene Glucuronide; 1-Hydroxypyrene β-D-Glucuronide

登记号

• CAS号: 154717-05-2
• PubChem SID: 164227148
• PubChem CID: 59751652

理论计算性质

• Acid pKa: 3.7831345
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.31408197
• LogD (pH = 7.4): -1.2374847
• Log P: 2.0325687
• 摩尔折射率: 100.7153 cm^3
• 极化性: 43.45284 Å^3
• 极化表面积: 116.45 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

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: >188°C (dec.)

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under inert atmosphere
• 保存注意事项: May be Light Sensitive

详细说明

Toronto Research Chemicals - H952750

A metabolite of 1-Hydroxypyrene, which is found in human urine after exposure to coal tar and a coal derived product.

参考文献

• Jongeneelen, F.J., et al.: Int. Arch. Occup. Environ. Health, 57, 47 (1985)