N-(2-aminophenyl)-N'-phenyloctanediamide

• ChemBase编号: 154924
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1ccc(cc1)NC(=O)CCCCCCC(=O)Nc1ccccc1N
• Canonical SMILES: O=C(Nc1ccccc1)CCCCCCC(=O)Nc1ccccc1N
• InChI: InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)
• InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-aminophenyl)-N'-phenyloctanediamide
• IUPAC传统名: N-(2-aminophenyl)-N'-phenyloctanediamide
• 别名: N1-(2-aminophenyl)-N8-phenyl-octanediamide; BML-210

登记号

• CAS号: 537034-17-6
• MDL号: MFCD08062139
• PubChem SID: 162249062
• PubChem CID: 9543540

理论计算性质

• Acid pKa: 13.7949095
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4156127
• LogD (pH = 7.4): 3.4194205
• Log P: 3.4194696
• 摩尔折射率: 103.196 cm^3
• 极化性: 38.191303 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 9
• 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 very faintly yellow powder

安全信息

• 德国WGK号: 3
• GHS危险声明: H413
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H25N3O2

详细说明

Sigma Aldrich - B8063

Biochem/physiol Actions
BML-210 is a histone deacetylase inhibitor. Treatment of A549 cells with BML-210 results in a dose-dependent increase in acetylated histone levels (EC50 = 36 μM). In HeLa extracts, the IC50 for inhibition of HDAC activity is 80 μM.