3-(1,3-benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase编号: 158050
• 分子式: C18H11NO5
• 平均质量: 321.28364
• 单一同位素质量: 321.06372246
• SMILES: CC(=O)Oc1ccc2cc(c(=O)oc2c1)c1nc2ccccc2o1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H11NO5/c1-10(20)22-12-7-6-11-8-13(18(21)24-16(11)9-12)17-19-14-4-2-3-5-15(14)23-17/h2-9H,1H3
• InChIKey: QOLATYAXPIUNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC传统名: 3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl acetate
• 别名: 7-Acetoxy-3-(2-benzoxazolyl)coumarin; 3-(2-Benzoxazolyl)umbelliferyl acetate

登记号

• CAS号: 97004-78-9
• MDL号: MFCD00711405
• Beilstein号: 5985817
• PubChem SID: 162252186; 24847844
• PubChem CID: 3335331

理论计算性质

• 极化性: 33.292873 Å^3
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.782873
• LogD (pH = 7.4): 2.782873
• Log P: 2.782873
• 摩尔折射率: 83.2754 cm^3

分子性质

理化性质

• 溶解度: dioxane: soluble; DMF: soluble; DMSO: soluble
• 熔点: 203-205 °C(lit.)
• 荧光: λex 410 nm; λem 468 nm in 50 mM Tris pH 8.0 (esterase)

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: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C18H11NO5

详细说明

Sigma Aldrich - 12832

Application
suitable as fluorogenic substrate for esterases
The reagent has absorption maxima in the UV range but weak blue fluorescence; however, enzymatic hydrolysis converts it into highly fluorescent anionic molecule1.