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

• ChemBase编号: 133862
• 分子式: C20H26BrClN2O7
• 平均质量: 521.78664
• 单一同位素质量: 520.06119086
• SMILES: c1c2c(cc(c1Br)Cl)[nH]cc2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O.C1CCC(CC1)N
• Canonical SMILES: OC(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2cc(Br)c(c3)Cl)[C@@H]([C@H]([C@@H]1O)O)O.NC1CCCCC1
• InChI: InChI=1S/C14H13BrClNO7.C6H13N/c15-5-1-4-7(2-6(5)16)17-3-8(4)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: HGZDFBMYVMPFHR-CYRSAHDMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-[(5-bromo-6-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-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; cyclohexylamine
• 别名: Magenta-GlcA; Magenta™ glucuronide; 5-Bromo-6-chloro-3-indolyl β-D-glucuronide cyclohexylammonium salt

登记号

• CAS号: 144110-43-0
• MDL号: MFCD00153929
• PubChem SID: 24891786; 24850180; 162228139
• PubChem CID: 2733774

理论计算性质

• Acid pKa: 2.7869315
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.4587778
• LogD (pH = 7.4): -2.3016148
• Log P: 1.1934463
• 摩尔折射率: 83.5648 cm^3
• 极化性: 34.65464 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

• 比旋光度: [α]20/D -69.0±2°, c = 1% in DMF/H2O 1:1

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; 2-8°C

产品相关信息

• 纯度: ≥98%; ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H13BrClNO7 · C6H13N

详细说明

Sigma Aldrich - B4532

Application
Chromogenic substrate for β-glucuronidase; produces a magenta color in GUS+ bacterial colonies.
Linkage
An alternative to 5-bromo-4-chloro-3-indolyl-β-D-glucuronide (X-GlcA) for detection of the β-glucuronidase gene.
法律信息
Magenta is a trademark of Magenta Corp.

Sigma Aldrich - 16671

Application
Chromogenic substrate for β-glucuronidase; produces a magenta color in GUS+ bacterial colonies.
Linkage
An alternative to 5-bromo-4-chloro-3-indolyl-β-D-glucuronide (X-GlcA) for detection of the β-glucuronidase gene.
法律信息
Magenta is a trademark of Magenta Corp.