2,5-dioxopyrrolidin-1-yl 2-(7-hydroxy-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 156613
• 分子式: C15H11NO7
• 平均质量: 317.25034
• 单一同位素质量: 317.0535517
• SMILES: c1cc(cc2c1cc(c(=O)o2)CC(=O)ON1C(=O)CCC1=O)O
• Canonical SMILES: O=C(Cc1cc2ccc(cc2oc1=O)O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C15H11NO7/c17-10-2-1-8-5-9(15(21)22-11(8)7-10)6-14(20)23-16-12(18)3-4-13(16)19/h1-2,5,7,17H,3-4,6H2
• InChIKey: OQFZNMXNTLDKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-(7-hydroxy-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-(7-hydroxy-2-oxochromen-3-yl)acetate
• 别名: N-Succinimidyl 7-hydroxy-4-coumarinylacetate; Umbelliferone-4-acetic acid N-succinimidyl ester; 7-Hydroxy-4-coumarinylacetic acid N-succinimidyl ester

登记号

• CAS号: 185102-64-1
• MDL号: MFCD01863079
• PubChem SID: 162250750; 24879228
• PubChem CID: 16217111

理论计算性质

• Acid pKa: 7.8010273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36710465
• LogD (pH = 7.4): 0.22509181
• Log P: 0.36925706
• 摩尔折射率: 74.7068 cm^3
• 极化性: 28.868345 Å^3
• 极化表面积: 110.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: acetonitrile: soluble; DMSO: soluble; methanol: soluble
• 荧光: λex 322 nm; λem 396 nm in methanol

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: -20°C

产品相关信息

• 纯度: ≥85% (HPLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C15H11NO7