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

• ChemBase编号: 105751
• 分子式: C20H26BrClN2O7
• 平均质量: 521.78664
• 单一同位素质量: 520.06119086
• SMILES: [NH3+]C1CCCCC1.OC1C(O)C(OC(C1O)C(=O)[O-])Oc1c[nH]c2ccc(Br)c(Cl)c12
• Canonical SMILES: [O-]C(=O)C1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)O.[NH3+]C1CCCCC1
• 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
• InChIKey: JXCKZXHCJOVIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexanaminium 6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: @cyclohexylammonium ion 6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: 5-BROMO-4-CHLORO-3-INDOLYL-β-D-GLUCURONIDE; X-GlcA; X-Glucuro; 5-BROMO-4-CHLORO-3-INDOLYL-β-D-GLUCURONIDE CYCLOHEXYLAMMONIUM SALT

登记号

• CAS号: 18656-96-7
• PubChem SID: 162093825
• PubChem CID: 16760327

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: false

分子性质

理化性质

• 熔点: 241-243°C

安全信息

• 保存条件: -20°C; -20°C, Desiccate, Protect from light

产品相关信息

• 纯度: ≥95%; ≥98%

详细说明

MP Biomedicals - 02193924

Cyclohexylammonium Salt
Purity: >95%
A β-glucuronidase substrate which forms an intense blue precipitate upon enzymatic action. Used for the detection of the GUS gene in bacterial colonies and in histochemical applications.
Protect from light and humidity.

MP Biomedicals - 02194812

Molecular Biology Reagent
Cyclohexylammonium Salt
Purity: >98%
A β-glucuronidase substrate which forms an intense blue precipitate upon enzymatic action. Used for the detection of the GUS gene in bacterial colonies and in histochemical applications.
Protect from light and humidity.