sodium (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 131682
• 分子式: C14H12BrClNNaO7
• 平均质量: 444.59435
• 单一同位素质量: 442.93833569
• SMILES: c1cc(c(c2c1[nH]cc2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)Cl)Br.[Na+]
• Canonical SMILES: [O-]C(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@@H]1O)O)O.[Na+]
• InChI: InChI=1S/C14H13BrClNO7.Na/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;/h1-3,9-12,14,17-20H,(H,21,22);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1
• InChIKey: IBLSVGDGSKUDCT-CYRSAHDMSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: sodium (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: BC-Indicator; X-GlcA; X-glucuronide; 5-Bromo-4-chloro-3-indolyl β-D-glucuronide sodium salt

登记号

• CAS号: 129541-41-9
• MDL号: MFCD00135782
• PubChem SID: 24891832; 24891703; 24886828; 162225959; 24892057
• PubChem CID: 23664774

理论计算性质

• Acid pKa: 2.9452777
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.3187351
• LogD (pH = 7.4): -2.2872984
• Log P: 1.1934463
• 摩尔折射率: 94.4019 cm^3
• 极化性: 34.548016 Å^3
• 极化表面积: 135.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: tablet

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: -20°C

产品相关信息

• 纯度: ≥97.0% (HPLC); ≥98%; ≥98% (TLC)
• Empirical Formula (Hill Notation): C14H12BrClNNaO7

详细说明

Sigma Aldrich - B8174

Application
Chromogenic substrate for β-glucuronidase (GUS) gene detection.
Quantity
Contains 10 mg substrate per tablet

Sigma Aldrich - B4782

Application
Chromogenic substrate for β-glucuronidase (GUS) gene detection.

Sigma Aldrich - B5285

Application
Chromogenic substrate for β-glucuronidase (GUS) gene detection.

Sigma Aldrich - 75439

Application
Chromogenic substrate for β-glucuronidase (GUS) gene detection.
Other Notes
Used as β-glucuronidase substrate for a nonradioactive enzyme assay