N-{2-[bis(pyridin-2-ylmethyl)amino]ethyl}-7-nitro-N-(pyridin-2-ylmethyl)-2,1,3-benzoxadiazol-4-amine

• ChemBase编号: 154667
• 分子式: C26H24N8O3
• 平均质量: 496.52056
• 单一同位素质量: 496.19713667
• SMILES: c1ccnc(c1)CN(CCN(Cc1ccccn1)c1ccc(c2c1non2)[N+](=O)[O-])Cc1ccccn1
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)N(Cc1ccccn1)CCN(Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C26H24N8O3/c35-34(36)24-11-10-23(25-26(24)31-37-30-25)33(19-22-9-3-6-14-29-22)16-15-32(17-20-7-1-4-12-27-20)18-21-8-2-5-13-28-21/h1-14H,15-19H2
• InChIKey: WBROPDACWHVGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[bis(pyridin-2-ylmethyl)amino]ethyl}-7-nitro-N-(pyridin-2-ylmethyl)-2,1,3-benzoxadiazol-4-amine
• IUPAC传统名: N-{2-[bis(pyridin-2-ylmethyl)amino]ethyl}-7-nitro-N-(pyridin-2-ylmethyl)-2,1,3-benzoxadiazol-4-amine
• 别名: N-(2-(Bis((pyridin-2-yl)methyl)amino)ethyl)-7-nitro-N-((pyridin-2-yl)methyl)benzo[c][1,2,5]oxadiazole-4-amine; NBD-TPEA; N1-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-N1,N2,N2-tris(2-pyridinylmethyl)-1,2-ethanediamine

登记号

• CAS号: 1111625-98-9
• MDL号: MFCD17215952
• PubChem SID: 162248805
• PubChem CID: 44632861

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.6915104
• LogD (pH = 7.4): 3.144837
• Log P: 3.154759
• 摩尔折射率: 137.7077 cm^3
• 极化性: 52.79521 Å^3
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 荧光: λex 470 nm; λem 534 nm

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%
• 级别: for fluorescence
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C26H24N8O3

详细说明

Sigma Aldrich - N1040

Application
N1-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-N1,N2,N2-tris(2-pyridinylmethyl)-1,2-ethanediamine has a high sensitivity for zinc ions. Using fluorescent detection, a linear responsive is observed for Zn2+ con-cen-trations in the range of 1-10 μM. It has good selectivity for Zn2+ in the presence of competing metal ions, such as Ca2+, Mg2+, Fe2+, Fe3+, and Mn2+,1 and has been used in vivo to determine Zn2+ concentration in pancreatic β cells1 and zebra fish larvae.2