5-{7-chloro-2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 153285
• 分子式: C15H9ClN4O6
• 平均质量: 376.70816
• 单一同位素质量: 376.02106171
• SMILES: c1cc2c(cc1Cl)C(c1c(=O)[nH]c(=O)[nH]c1O2)C1C(=O)NC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)C1c2cc(Cl)ccc2Oc2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H9ClN4O6/c16-4-1-2-6-5(3-4)7(8-10(21)17-14(24)18-11(8)22)9-12(23)19-15(25)20-13(9)26-6/h1-3,7-8H,(H2,19,20,23,25)(H2,17,18,21,22,24)
• InChIKey: GGEVZGGAQHNWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-chloro-2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-{7-chloro-2,4-dioxo-1H,3H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione
• 别名: 5-(6-Chloro-2,4-dioxo-1,3,4,10-tetrahydro-2H-9-oxa-1,3-diaza-anthracen-10-yl)-pyrimidine-2,4,6-trione; EM20-25

登记号

• CAS号: 141266-44-6
• MDL号: MFCD00624842
• PubChem SID: 162247424
• PubChem CID: 4583626

理论计算性质

• Acid pKa: 2.1083674
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.182592
• LogD (pH = 7.4): -2.2186618
• Log P: -0.10463589
• 摩尔折射率: 93.4013 cm^3
• 极化性: 32.288235 Å^3
• 极化表面积: 142.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥5 mg/mL at ~60 °C
• 外观: light yellow to yellow 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): C15H9ClN4O6

详细说明

Sigma Aldrich - SML0183

Biochem/physiol Actions
EM20-25 is an analog of HA14-1 that antagonizes the effects of the anti-apoptotic protein BCL-2, and causes opening of the mitochondrial permeability transition pore. Unlike HA14-1, EM20-25 does not effect mitochondrial respiration.