(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy}oxane-2-carboxylic acid

• ChemBase编号: 136448
• 分子式: C21H24O8
• 平均质量: 404.41046
• 单一同位素质量: 404.14711773
• SMILES: CC(C)(c1ccc(cc1)O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C
• InChI: InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1
• InChIKey: KHZOXXYQSBJDHB-HBWRTXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy}oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy}oxane-2-carboxylic acid
• 别名: Bisphenol A mono-β-D-glucuronide; 4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl β-D-Glucopyranosiduronic Acid; Bisphenol A β-D-Glucuronide

登记号

• CAS号: 267244-08-6
• MDL号: MFCD19105632
• PubChem SID: 162230718
• PubChem CID: 71309820

理论计算性质

• Acid pKa: 3.2542336
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.12902485
• LogD (pH = 7.4): -1.3391258
• Log P: 2.0971818
• 摩尔折射率: 111.2869 cm^3
• 极化性: 40.123863 Å^3
• 极化表面积: 136.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Gray Solid
• 熔点: 105-107°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3

产品相关信息

• 纯度: 95% (CP)
• Mol. Weight: mol wt 404.41 by atom % calculation
• Empirical Formula (Hill Notation): C21H24O8

详细说明

Sigma Aldrich - 738395

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B519510

A metabolite of Bisphenol A.

参考文献

• Zalko, D., et al.: Drug Metab. Dispos., 26, 28 (1998)
• Matthews, J., et al.: Chem. Res. Toxico., 14, 149 (1998)
• Kinjo, J., et al.: Biol. Pharm. Bull., 27, 185 (1998)
• Murata, M., et al.: Biochemistry, 43, 2569 (1998)