3-nitro-N-(4-phenoxyphenyl)benzamide

• ChemBase编号: 154746
• 分子式: C19H14N2O4
• 平均质量: 334.32546
• 单一同位素质量: 334.09535694
• SMILES: c1ccc(cc1)Oc1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H14N2O4/c22-19(14-5-4-6-16(13-14)21(23)24)20-15-9-11-18(12-10-15)25-17-7-2-1-3-8-17/h1-13H,(H,20,22)
• InChIKey: GDWKBKTVROCPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-nitro-N-(4-phenoxyphenyl)benzamide
• IUPAC传统名: 3-nitro-N-(4-phenoxyphenyl)benzamide
• 别名: 3-nitro-N-(4-phenoxyphenyl)-benzamide; ICA-105574

登记号

• CAS号: 316146-57-3
• MDL号: MFCD01596399
• PubChem SID: 162248884
• PubChem CID: 715924

理论计算性质

• Acid pKa: 11.4297285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5054016
• LogD (pH = 7.4): 4.5053635
• Log P: 4.505402
• 摩尔折射率: 95.157 cm^3
• 极化性: 35.120335 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: off-white to light tan powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 36-43-50/53
• 安全公开号: 26-36/37-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H317-H319-H400
• GHS警示性声明: P273-P280-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H14N2O4

详细说明

Sigma Aldrich - I1661

Biochem/physiol Actions
hERG (Kv11.1) is a voltage-gated potassium channel with important cardiovascular function. Many potential and marketed drugs bind to and inhibit hERG function, causing prolongation of the electrocardiogram QT interval, which leads to life-threatening ventricular arrhythmias. Understanding of hERG function is critical for drug discovery and development. hERG exhibits a unique bell-shaped current-voltage relationship which is a result of very rapid inactivation of the channel upon voltage activation. ICA-105574 is a small molecule activator of hERG that binds to the channel to remove inactivation, thereby increasing peak current amplitude and shortening the action potential. It also modulates activation kinetics of the channel. ICA-105574 differs in efficacy, mechanism of action, and/or binding site from other known hERG activators and enhancers. This compound is a valuable tool for furthering understanding of hERG biophysics and physiology, expecially the structural transitions that occur during inactivation.