(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; cyclohexanamine

• ChemBase编号: 92020
• 分子式: C20H26BrClN2O7
• 平均质量: 521.78664
• 单一同位素质量: 520.06119086
• SMILES: NC1CCCCC1.O[C@@H]1[C@@H](O)[C@H](Oc2c[nH]c3c2c(Cl)c(Br)cc3)O[C@@H]([C@H]1O)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@@H]1O)O)O.NC1CCCCC1
• InChI: InChI=1S/C14H13BrClNO7.C6H13N/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;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
• InChIKey: JXCKZXHCJOVIAV-CYRSAHDMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; cyclohexanamine
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; cyclohexylamine
• 别名: 5-溴-4-氯-3-吲哚基-β-D-葡萄糖醛酸苷环己基胺盐; 5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide, cyclohexylammonium salt; X-GlcA; X-glucuronide CHA salt; 5-Bromo-4-chloro-3-indolyl β-D-glucuronide cyclohexylammonium salt; 5-Bromo-4-chloro-1H-indol-3-yl β-D-Glucopyranosiduronic Acid Monosodium Salt; X-GLUC, CHA SALT; 5-Bromo-4-chloro-3-indolyl β-D-glucuronide, Cyclohexylammonium Salt; 5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylamine salt

登记号

• CAS号: 18656-96-7; 114162-64-0
• MDL号: MFCD00058543
• PubChem SID: 24892045; 24891524; 24891926; 24850177; 162078718; 24891735
• PubChem CID: 2733578

理论计算性质

• Acid pKa: 2.9452777
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.3187351
• LogD (pH = 7.4): -2.2872984
• Log P: 1.1934463
• 摩尔折射率: 83.5648 cm^3
• 极化性: 34.665928 Å^3
• 极化表面积: 132.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: tablet; White Solid
• 熔点: 228-230°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥98%; ≥98% (TLC); ≥99.0% (TLC); 98%
• 级别: for molecular biology; Molecular Biology Reagent
• 适用性: suitable as substrate for β-glucuronidase test
• 杂质: DNases, none detected; phosphatases, none detected; proteases, none detected; RNases, none detected
• Empirical Formula (Hill Notation): C14H13BrClNO7 · C6H13N

详细说明

Apollo Scientific Ltd - OR8238T

Substrate for b-Glucuronidase that is converted by the enzyme into an intense blue prepicitate. It is used for the detection of the Gus gene in bacterial colonies.

Sigma Aldrich - B0522

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

Sigma Aldrich - B6650

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

Sigma Aldrich - B3783

Application
Chromogenic substrate for β-glucuronidase (GUS) gene detection.
Linkage
Similar to B 0522, but produced by Sigma

Sigma Aldrich - B8049

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

Sigma Aldrich - 16666

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

Toronto Research Chemicals - B682380

A substrate for β-Glucuronidase that is converted by the enzyme into an intense blue prepicitate. It is used for the detection of the Gus gene in bacterial colonies, e.g. Escherichia Coli, or for histochemical applications.

参考文献

• Jefferson, R.A., et al.: EMBO J, 6, 3901 (1987)
• Frampton, E.W., et al.: J. Food Protection, 51, 402 (1987)
• Watkins, et al.: Environ. Microbiol. , 54, 1874 (1988)