7-(2-iodoacetamido)-2-oxo-2H-chromene-4-carboxylic acid

• ChemBase编号: 171658
• 分子式: C12H8INO5
• 平均质量: 373.10009
• 单一同位素质量: 372.94472036
• SMILES: c12c(c(cc(=O)o1)C(=O)O)ccc(c2)NC(=O)CI
• Canonical SMILES: ICC(=O)Nc1ccc2c(c1)oc(=O)cc2C(=O)O
• InChI: InChI=1S/C12H8INO5/c13-5-10(15)14-6-1-2-7-8(12(17)18)4-11(16)19-9(7)3-6/h1-4H,5H2,(H,14,15)(H,17,18)
• InChIKey: OCVOJISWTFRDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-iodoacetamido)-2-oxo-2H-chromene-4-carboxylic acid
• IUPAC传统名: 7-(2-iodoacetamido)-2-oxochromene-4-carboxylic acid
• 别名: 7-[(Iodoacetyl)amino]-2-oxo-2H-1-benzopyran-4-carboxylic Acid; I-Cca; 7-Iodoacetamidocoumarin-4-carboxylic Acid

登记号

• CAS号: 284679-24-9
• PubChem SID: 164227568
• PubChem CID: 4091940

理论计算性质

• Acid pKa: 2.2616096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6014888
• LogD (pH = 7.4): -2.0611954
• Log P: 1.457718
• 摩尔折射率: 75.4946 cm^3
• 极化性: 28.262957 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Light Yellow Powder

详细说明

Toronto Research Chemicals - I675250

A water-soluble thio-reactive fluorescent probe.

参考文献

• Sinev, M., et al.: Bioconjugate Chem., 11, 352 (2000)