6-nitro-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methoxy]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 153274
• 分子式: C16H12N6O5
• 平均质量: 368.30368
• 单一同位素质量: 368.08691751
• SMILES: c1cc2c(cc1[N+](=O)[O-])[nH]c(n2)COCc1[nH]c2cc(ccc2n1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(n2)COCc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C16H12N6O5/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)
• InChIKey: ZQPXNYLXYNRFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-nitro-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methoxy]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-nitro-2-{[(5-nitro-3H-1,3-benzodiazol-2-yl)methoxy]methyl}-3H-1,3-benzodiazole
• 别名: 2,2′-(oxydimethanediyl)bis(5-nitro-1H-benzimidazole); 2,2′-(oxydimethanediyl)bis(6-nitro-1H-benzimidazole); 5-nitro-2-{[(6-nitro-1H-benzimidazol-2-yl)methoxy]methyl}-1H-benzimidazole; VU591

登记号

• CAS号: 1222810-74-3
• PubChem SID: 162247413
• PubChem CID: 44123657

理论计算性质

• Acid pKa: 8.754847
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1321247
• LogD (pH = 7.4): 2.1551692
• Log P: 2.1723132
• 摩尔折射率: 93.3621 cm^3
• 极化性: 36.694653 Å^3
• 极化表面积: 158.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥12 mg/mL
• 外观: white to tan powder

安全信息

• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... KCNJ1(3758)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H12N6O5

详细说明

Sigma Aldrich - SML0077

Biochem/physiol Actions
VU591 is a Potassium Inwardly-Rectifying Channel (KCNJ1 or ROMK) specific inhibitor (IC50 = 240 nM) that is closely related to VU590. Unlike VU590, VU591 does not inhibit Kir7.1. The compound has a modest effect on Kir6.2/SUR1, causing 17% inhibition at 10 uM.