2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one

• ChemBase编号: 119066
• 分子式: C11H8O5
• 平均质量: 220.17822
• 单一同位素质量: 220.03717336
• SMILES: c12c(c(c(cc2cccc(c1=O)O)O)O)O
• Canonical SMILES: Oc1cc2cccc(c(=O)c2c(c1O)O)O
• InChI: InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
• InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one
• IUPAC传统名: purpurogallin
• 别名: 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one; Purpurogallin

登记号

• CAS号: 569-77-7
• EC号: 209-324-9
• MDL号: MFCD00004145
• PubChem SID: 162107277
• PubChem CID: 5281571

理论计算性质

• Acid pKa: 6.7944193
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.914114
• LogD (pH = 7.4): 1.2369165
• Log P: 1.9367748
• 摩尔折射率: 59.0477 cm^3
• 极化性: 20.957212 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 275 °C (dec.)(lit.)

安全信息

• RTECS编号: DE8380000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 级别: Sigma Grade
• Empirical Formula (Hill Notation): C11H8O5
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - P7380

Application
Calibration standard for peroxidase assays using pyrogallol as substrate.
Biochem/physiol Actions
Polyphenol antibiotic originally isolated from Quercus nutgall that has antioxidant activity. Competitive inhibitor of epidermal growth factor receptor protein tyrosine kinase activity; inhibitor of xanthine oxidase.