ethyl 7-(acetyloxy)-2-oxo-2H-chromene-3-carboxylate

• ChemBase编号: 156779
• 分子式: C14H12O6
• 平均质量: 276.24148
• 单一同位素质量: 276.0633881
• SMILES: CCOC(=O)c1cc2ccc(cc2oc1=O)OC(=O)C
• Canonical SMILES: CCOC(=O)c1cc2ccc(cc2oc1=O)OC(=O)C
• InChI: InChI=1S/C14H12O6/c1-3-18-13(16)11-6-9-4-5-10(19-8(2)15)7-12(9)20-14(11)17/h4-7H,3H2,1-2H3
• InChIKey: SKVJGNVETVRDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-(acetyloxy)-2-oxo-2H-chromene-3-carboxylate
• IUPAC传统名: ethyl 7-(acetyloxy)-2-oxochromene-3-carboxylate
• 别名: Ethyl 7-acetoxycoumarin-3-carboxylate

登记号

• CAS号: 13209-77-3
• MDL号: MFCD00037372
• Beilstein号: 288630
• PubChem SID: 162250916; 24845086
• PubChem CID: 688600

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.713899
• LogD (pH = 7.4): 1.713899
• Log P: 1.713899
• 摩尔折射率: 68.273 cm^3
• 极化性: 26.503647 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: alcohols: soluble; DMF: soluble; DMSO: soluble
• 熔点: 151 °C(lit.)
• 荧光: λex 386 nm; λem 445 nm in 0.1 M 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): C14H12O6
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 00838

Application
suitable as fluorogenic substrate for esterases (hydrolized: pH-indicator, pKa 7.04 (Lit.))