1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea

• ChemBase编号: 153988
• 分子式: C15H10F6N2O3
• 平均质量: 380.2419192
• 单一同位素质量: 380.05956151
• SMILES: c1cc(c(cc1C(F)(F)F)NC(=O)Nc1cc(ccc1O)C(F)(F)F)O
• Canonical SMILES: O=C(Nc1cc(ccc1O)C(F)(F)F)Nc1cc(ccc1O)C(F)(F)F
• InChI: InChI=1S/C15H10F6N2O3/c16-14(17,18)7-1-3-11(24)9(5-7)22-13(26)23-10-6-8(15(19,20)21)2-4-12(10)25/h1-6,24-25H,(H2,22,23,26)
• InChIKey: NJFVQMRYJZHGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea
• 别名: NS1643

登记号

• CAS号: 448895-37-2
• MDL号: MFCD08705418
• PubChem SID: 24897438; 162248127
• PubChem CID: 10177784

理论计算性质

• Acid pKa: 8.260607
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 4.2664733
• LogD (pH = 7.4): 4.2097526
• Log P: 4.2672215
• 摩尔折射率: 81.962 cm^3
• 极化性: 28.059292 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 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: white to off-white solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36
• 安全公开号: 26
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H319
• GHS警示性声明: P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H10F6N2O3

详细说明

Sigma Aldrich - N0663

Biochem/physiol Actions
The new diphenylurea compound 1,3-bis-(2-hydroxy-5-trifluoromethyl-phenyl)-urea (NS1643) was tested in hERG channel. In Xenopus laevis oocytes, NS1643 increased both steady-state and tail current at all voltages tested. The EC50 value for hERG channel activation was 10.5 μM. The effect could be reverted by application of the specific hERG channel inhibitor 4′-[[1-[2-(6-methyl-2-pyridyl)ethyl]-4-piperidinyl]carbonyl]-methanesulfonanilide (E-4031) at 100 nM. Application of NS1643 also resulted in a prolonged postrepolarization refractory time. hERG channel activation by small molecules such as NS1643 increases the repolarization reserve and presents a new antiarrhythmic approach.