(2H3)benzene-1,3,5-triol

• ChemBase编号: 176679
• 分子式: C6H6O3
• 平均质量: 126.11004
• 单一同位素质量: 126.03169405
• SMILES: c1c(cc(cc1O)O)O
• Canonical SMILES: Oc1cc(O)cc(c1)O
• InChI: InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
• InChIKey: QCDYQQDYXPDABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)benzene-1,3,5-triol
• IUPAC传统名: (^2H₃)benzene-1,3,5-triol
• 别名: 1,3,5-Benzenetriol-d3; 1,3,5-Trihydroxybenzene-d3; Benzene-s-triol-d3; Dilospan S-d3; NSC 1572-d3; Phloroglucin-d3; Phloroglucine-d3; Spasfon-Lyoc-d3; sym-Trihydroxybenzene-d3; Phloroglucinol-d3Discontinued

登记号

• CAS号: 1036711-64-4
• PubChem SID: 164232589
• PubChem CID: 71751650

理论计算性质

• Acid pKa: 9.126325
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0624478
• LogD (pH = 7.4): 1.0545149
• Log P: 1.0625498
• 摩尔折射率: 32.0007 cm^3
• 极化性: 12.200294 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P340003

Labelled Phloroglucinol (P340000). Antispasmodic.

参考文献

• Mizuuchi, Y., et al.: Biol. Pharm. Bull., 31, 2205 (2008)
• Li, Y., et al.: Bioorg. Med. Chem., 17, 1963 (2008)
• Zhu, Q., et al.: J. Agric. Food Chem., 57, 1065 (2008)
• da Silva, S., et al.: Eur. J. Med. Chem., 44, 312 (2008)