4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase编号: 179441
• 分子式: C8H8O4
• 平均质量: 174.10264903
• 单一同位素质量: 174.06238776
• SMILES: [13cH]1[13c]([13c]([13cH][13c]([13cH]1)C(=O)O)OC)O
• Canonical SMILES: CO[13c]1[13cH][13c]([13cH][13cH][13c]1O)C(=O)O
• InChI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: WKOLLVMJNQIZCI-WBJZHHNVSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methoxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC传统名: 4-hydroxy-3-methoxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• 别名: 4-Hydroxy-3-methoxybenzoic Acid-13C6; 2-Methoxy-4-carboxyphenol-13C6; 3-Methoxy-4-hydroxybenzoic Acid-13C6; NSC 3987-13C6; NSC 674322-13C6; VA-13C6; m-Methoxy-p-hydroxybenzoic Acid-13C6; Vanillic Acid-13C6

登记号

• PubChem SID: 164235351
• PubChem CID: 71752915

理论计算性质

• Acid pKa: 4.155416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19138381
• LogD (pH = 7.4): -1.8944427
• Log P: 1.1695921
• 摩尔折射率: 41.7583 cm^3
• 极化性: 15.851345 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - V097352

Labelled Vanillin (V097350). A compound widely used in foods, beverages, cosmetics and drugs, has been reported to exhibit multifunctional effects such as antimutagenic, antiangiogenetic, anti-colitis, anti-sickling, and antianalgesic effects. However, re

参考文献

• Ohta, T., et al.: Food Chem. Toxicol., 24, 51 (1986)
• Zhou, Y., et al.: Biochem. Pharmacol., 42, 1177 (1986)
• Santos, J., et al.: Mutat. Res., 444, 355 (1986)