4-methyl-2-oxo-2H-chromen-7-yl butanoate

• ChemBase编号: 102617
• 分子式: C14H14O4
• 平均质量: 246.25856
• 单一同位素质量: 246.08920893
• SMILES: CCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
• Canonical SMILES: CCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3
• InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl butanoate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl butanoate
• 别名: MU-Bu; 4-Methylumbelliferyl butyrate; 4-METHYLUMBELLIFERYLBUTYRATE

登记号

• CAS号: 17695-46-4
• EC号: 241-694-7
• MDL号: MFCD00038087
• Beilstein号: 227973
• PubChem SID: 162088491; 24851602
• PubChem CID: 87247

理论计算性质

• 极化性: 25.658888 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8351197
• LogD (pH = 7.4): 2.8351197
• Log P: 2.8351197
• 摩尔折射率: 66.1909 cm^3

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble
• 熔点: 90-92 °C(lit.); 92-93°C
• 荧光: λex 312 nm in methanol; λex 360 nm; λem 449 nm (Reaction product); λex 365 nm; λem 445 nm in 0.1 M Tris pH 8.0 (Lipase)

安全信息

• 保存条件: 0°C
• 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: ≥95% (HPCE)
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C14H14O4

详细说明

MP Biomedicals - 02102354

Crystalline

Sigma Aldrich - 19362

Application
suitable as fluorogenic substrate for esterases/lipases
Other Notes
Fluorogenic substrate for butyrate esterase1