benzyl 2-[6-(benzyloxy)-3-oxo-3H-xanthen-9-yl]benzoate

• ChemBase编号: 153729
• 分子式: C34H24O5
• 平均质量: 512.55136
• 单一同位素质量: 512.16237387
• SMILES: c1ccc(cc1)COc1ccc2c(c1)oc1cc(=O)ccc1c2c1ccccc1C(=O)OCc1ccccc1
• Canonical SMILES: O=c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)OCc2ccccc2)ccc(c1)OCc1ccccc1
• InChI: InChI=1S/C34H24O5/c35-25-15-17-29-31(19-25)39-32-20-26(37-21-23-9-3-1-4-10-23)16-18-30(32)33(29)27-13-7-8-14-28(27)34(36)38-22-24-11-5-2-6-12-24/h1-20H,21-22H2
• InChIKey: YZJGKSLPSGPFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-[6-(benzyloxy)-3-oxo-3H-xanthen-9-yl]benzoate
• IUPAC传统名: benzyl 2-[3-(benzyloxy)-6-oxoxanthen-9-yl]benzoate
• 别名: DBF; Dibenzylfluorescein

登记号

• MDL号: MFCD13184323
• PubChem SID: 162247868
• PubChem CID: 371436

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.9537306
• LogD (pH = 7.4): 6.9537306
• Log P: 6.9537306
• 摩尔折射率: 161.8892 cm^3
• 极化性: 57.57786 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: acetonitrile: soluble
• 外观: solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 7/9-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99% (H-NMR)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C34H24O5

详细说明

Sigma Aldrich - D7191

Application
DBF is dealkylated by cytochromes P450 (especially CYP2C8, CYP2C9, CYP2C19, and CYP3A) to form a fluorescein ester. The fluorescent fluorescein product can be quantitated after the addition of base, which hydrolyzes the ester and increases the pH for optimal fluorescein fluorescence detection.