3,4,5-tris(2H3)methoxybenzoic acid

• ChemBase编号: 179178
• 分子式: C10H12O5
• 平均质量: 212.19928
• 单一同位素质量: 212.06847348
• SMILES: c1c(c(c(cc1C(=O)O)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
• InChIKey: SJSOFNCYXJUNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-tris(^2H₃)methoxybenzoic acid
• IUPAC传统名: 3,4,5-tris(^2H₃)methoxybenzoic acid
• 别名: 3,4,5-Tri(methoxy-d3)benzoic Acid; Eudesmic Acid-d9; Gallic Acid Trimethyl-d9 Ether; NSC 2525-d9; Tri-O-(methyl-d9)gallic Acid; (Trimethyl-d9)gallic Acid; 3,4,5-Trimethoxybenzoic Acid-d9

登记号

• CAS号: 84759-05-7
• PubChem SID: 164235088
• PubChem CID: 12227853

理论计算性质

• Acid pKa: 3.9186575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42990214
• LogD (pH = 7.4): -2.0460372
• Log P: 1.157815
• 摩尔折射率: 52.7038 cm^3
• 极化性: 20.300873 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T795642

A labelled metabolite of Trimebutine (T795605).

参考文献

• Dieks, H., et al.: J. Labelled Comp. Radiopharm., 28, 1093 (1990)