5,14-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,6,8,10,12,15-heptaene-4,13-dicarboxylic acid hydrate

• ChemBase编号: 155046
• 分子式: C16H10O7
• 平均质量: 314.2464
• 单一同位素质量: 314.04265266
• SMILES: c1cc2c(cc(o2)C(=O)O)c2c1cc1cc(oc1c2)C(=O)O.O
• Canonical SMILES: OC(=O)c1cc2c(o1)cc1c(c2)ccc2c1cc(o2)C(=O)O.O
• InChI: InChI=1S/C16H8O6.H2O/c17-15(18)13-4-8-3-7-1-2-11-10(6-14(21-11)16(19)20)9(7)5-12(8)22-13;/h1-6H,(H,17,18)(H,19,20);1H2
• InChIKey: HKVITMNNEVXIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,14-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1,3,6,8,10,12,15-heptaene-4,13-dicarboxylic acid hydrate
• IUPAC传统名: 5,14-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1,3,6,8,10,12,15-heptaene-4,13-dicarboxylic acid hydrate
• 别名: NSC 623721 hydrate; Naphtho[2,1-b:7,6-b′]difuran-2,8-dicarboxylic acid hydrate; CPA 1 hydrate

登记号

• CAS号: 111258-00-5(anhydrous)
• MDL号: MFCD20488061
• PubChem SID: 162249184
• PubChem CID: 71312063

理论计算性质

• Acid pKa: 2.7985888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3058317
• LogD (pH = 7.4): -4.4868646
• Log P: 2.4361374
• 摩尔折射率: 74.4578 cm^3
• 极化性: 31.258617 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥15 mg/mL
• 外观: gray-brown powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H8O6 · xH2O

详细说明

Sigma Aldrich - SML0125

Biochem/physiol Actions
CPA 1 is a potent, selective, ATP-competitive dual inhibitor of protein kinase casein kinase 2 (CK2) and proviral insertion Moloney virus kinases (Pim kinases). CPA 1 is selective for CK2 and Pim kinases (Pim-1, Pim-2, and Pim-3) when evaluated against a panel of 112 protein kinases.