diethyl 2-oxo-2H-chromen-7-yl phosphate

• ChemBase编号: 155010
• 分子式: C13H15O6P
• 平均质量: 298.228361
• 单一同位素质量: 298.06062483
• SMILES: CCOP(=O)(OCC)Oc1ccc2ccc(=O)oc2c1
• Canonical SMILES: CCOP(=O)(Oc1ccc2c(c1)oc(=O)cc2)OCC
• InChI: InChI=1S/C13H15O6P/c1-3-16-20(15,17-4-2)19-11-7-5-10-6-8-13(14)18-12(10)9-11/h5-9H,3-4H2,1-2H3
• InChIKey: LZXQXHKDCNQUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl 2-oxo-2H-chromen-7-yl phosphate
• IUPAC传统名: diethyl 2-oxochromen-7-yl phosphate
• 别名: DEUP; UBP; Diethylumbelliferyl phosphate

登记号

• CAS号: 897-83-6
• PubChem SID: 24894155; 162249148
• PubChem CID: 16219277

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2954664
• LogD (pH = 7.4): 2.2954664
• Log P: 2.2954664
• 摩尔折射率: 72.8642 cm^3
• 极化性: 28.504896 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL
• 外观: colorless to yellow oil

安全信息

• RTECS编号: GN7350000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H17O6P

详细说明

Sigma Aldrich - D7692

Biochem/physiol Actions
Diethylumbelliferyl phosphate is a selective, potent cholesterol esterase inhibitor. It blocks steroidogenesis primarily by preventing cholesterol transport into the mitochondria of steroidogenic cells. Inhibitors of cholesterol esterase are anticipated to limit the absorption of dietary cholesterol. IC50 = 11.6 μM.