(2R,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 105748
• 分子式: C14H15BrClNO6
• 平均质量: 408.629
• 单一同位素质量: 406.97712689
• SMILES: Brc1ccc2c(c(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)c[nH]2)c1Cl
• Canonical SMILES: OC[C@H]1O[C@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14+/m1/s1
• InChIKey: OPIFSICVWOWJMJ-YGEXGZRRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: X-α-Gal; 5-Bromo-4-chloro-3-indolyl α-D-galactopyranoside; 5-Bromo-4-chloro-3-indolyl-α-D-galactoside; X-α-D-Galactoside; 5-BROMO-4-CHLORO-3-INDOLYL-α-D-GALACTOPYRANOSIDE

登记号

• CAS号: 107021-38-5
• MDL号: MFCD00063780
• PubChem SID: 162092397
• PubChem CID: 10173103

理论计算性质

• Acid pKa: 12.199782
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.8731716
• LogD (pH = 7.4): 0.87316483
• Log P: 0.8731717
• 摩尔折射率: 83.6974 cm^3
• 极化性: 34.64774 Å^3
• 极化表面积: 115.17 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

• 比旋光度: [α]/D 135.0±5.0°, c = 1 in DMF/H2O 1:1

安全信息

• 保存条件: -20°C, Desiccate, Protect from light
• 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: ≥98%; ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H15BrClNO6

详细说明

MP Biomedicals - 02193921

Purity: >98% An α-galactoside substrate which differentiates α-galactosidase positive yeast strains or bacteria. Protect from light and humidity.

Sigma Aldrich - 16555

Application
suitable as substrate for α-galactosidase; employed in the yeast two-hybrid screen1; for differentiating α-galactosidase-positive strains of yeast2