methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate

• ChemBase编号: 154541
• 分子式: C17H16O7
• 平均质量: 332.30474
• 单一同位素质量: 332.08960285
• SMILES: Cc1cc(c(c(c1)O)C(=O)c1c(cc(cc1OC)O)C(=O)OC)O
• Canonical SMILES: COc1cc(O)cc(c1C(=O)c1c(O)cc(cc1O)C)C(=O)OC
• InChI: InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
• InChIKey: YJRLSCDUYLRBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
• IUPAC传统名: sulochrin
• 别名: Sulochrin

登记号

• CAS号: 519-57-3
• MDL号: MFCD07370145
• PubChem SID: 162248680; 24899610
• PubChem CID: 160505

理论计算性质

• Acid pKa: 7.4801936
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.1766334
• LogD (pH = 7.4): 3.8895762
• Log P: 4.18113
• 摩尔折射率: 86.1059 cm^3
• 极化性: 32.578476 Å^3
• 极化表面积: 113.29 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: DMF: soluble; DMSO: soluble; ethanol: soluble; methanol: soluble
• 外观: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H16O7

详细说明

Sigma Aldrich - S4570

Biochem/physiol Actions
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