2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid hydrate

• ChemBase编号: 152086
• 分子式: C7H7BiO7
• 平均质量: 412.10668
• 单一同位素质量: 411.99957556
• SMILES: c1c(cc2c(c1O)O[Bi](O2)O)C(=O)O.O
• Canonical SMILES: O[Bi]1Oc2c(O1)cc(cc2O)C(=O)O.O
• InChI: InChI=1S/C7H6O5.Bi.2H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h1-2,8-10H,(H,11,12);;2*1H2/q;+3;;/p-3
• InChIKey: VJXPXOVBMBKEHX-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: 2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid hydrate
• IUPAC传统名: dermatol hydrate
• 别名: 碱式没食子酸铋(III) 水合物; 2,7-Dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid; Bismuth subgallate; Dermatol; Bismuth(III) gallate basic hydrate

登记号

• CAS号: 99-26-3
• EC号: 202-742-2
• MDL号: MFCD20441998
• PubChem SID: 24849082; 162246231
• PubChem CID: 57357928

理论计算性质

• Acid pKa: 3.9334743
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0295808
• LogD (pH = 7.4): -2.7345343
• Log P: 0.5455
• 摩尔折射率: 39.3927 cm^3
• 极化性: 23.121479 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

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

产品相关信息

• 纯度: ≥98.0% (calc. on dry substance, KT)
• 杂质: ~10% water
• Empirical Formula (Hill Notation): C7H5BiO6 · xH2O

详细说明

Sigma Aldrich - 15102

包装
100 g in poly bottle
Application
Investigations of:
• Pharmacological activity, specifically NO and PGE2 production by macrophages1
• Treatment of Helicobacter pylori infections2