6,8-difluoro-4-methyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

• ChemBase编号: 156248
• 分子式: C16H16F2O8
• 平均质量: 374.2902464
• 单一同位素质量: 374.08132391
• SMILES: Cc1cc(=O)oc2c1cc(c(c2F)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)F
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(F)cc3c(c2F)oc(=O)cc3C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C16H16F2O8/c1-5-2-9(20)25-14-6(5)3-7(17)15(10(14)18)26-16-13(23)12(22)11(21)8(4-19)24-16/h2-3,8,11-13,16,19,21-23H,4H2,1H3/t8-,11+,12+,13-,16+/m1/s1
• InChIKey: JZLOUZMEHMDFKY-DSERSLQPSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-difluoro-4-methyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC传统名: 6,8-difluoro-4-methyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
• 别名: 6,8-Difluoro-4-methylumbelliferyl-β-D-galactopyranoside

登记号

• CAS号: 215868-26-1
• MDL号: MFCD01863002
• PubChem SID: 162250386
• PubChem CID: 20576689

理论计算性质

• Acid pKa: 12.1998625
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.20347542
• LogD (pH = 7.4): -0.2034822
• Log P: -0.20347533
• 摩尔折射率: 80.3887 cm^3
• 极化性: 31.517313 Å^3
• 极化表面积: 125.68 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

• 溶解度: DMSO: soluble
• 荧光: λex 366 nm; λem 448 nm in 50 mM phosphate buffer pH 8.0 (β-galactosidase)

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: ≥98.0% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C16H16F2O8

详细说明

Sigma Aldrich - 36931

Other Notes
Fluorogenic substrate for the continuous assay of β-galactosidases1