4-[5-(5-hydroxy-3-phenyl-1,2-oxazol-4-yl)penta-2,4-dien-1-ylidene]-3-phenyl-4,5-dihydro-1,2-oxazol-5-one

• ChemBase编号: 138135
• 分子式: C23H16N2O4
• 平均质量: 384.38414
• 单一同位素质量: 384.111007
• SMILES: c1ccc(cc1)c1c(c(on1)O)/C=C/C=C/C=C/1\C(=NOC1=O)c1ccccc1
• Canonical SMILES: O=C1ON=C(/C/1=C\C=C\C=C\c1c(O)onc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H16N2O4/c26-22-18(20(24-28-22)16-10-4-1-5-11-16)14-8-3-9-15-19-21(25-29-23(19)27)17-12-6-2-7-13-17/h1-15,26H
• InChIKey: NEDZCQDBZLHEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-hydroxy-3-phenyl-1,2-oxazol-4-yl)penta-2,4-dien-1-ylidene]-3-phenyl-4,5-dihydro-1,2-oxazol-5-one
• IUPAC传统名: 4-[5-(5-hydroxy-3-phenyl-1,2-oxazol-4-yl)penta-2,4-dien-1-ylidene]-3-phenyl-1,2-oxazol-5-one
• 别名: 1,5-Bis(3-phenyl-5-oxoisoxazol-4-yl)pentamethine oxonol; Oxonol V; 4-[5-(5-Hydroxy-3-phenyl-4-isoxazolyl)-2,4-pentadienylidene]-3-phenyl-5(4H)-isoxazolone; 1,5-Penta-1,3-dien-1-yl-5-ylidene-bis(5-oxo-3-phenyl-4-isoxazole); 4-[5-(5-Hydroxy-3-phenyl-4-isoxazolyl)-2,4-pentadienylidene]-3-phenyl-5(4H)-isoxazolone; Oxonol V

登记号

• CAS号: 61389-30-8
• MDL号: MFCD00075232
• Beilstein号: 575970
• PubChem SID: 162232393; 24860951; 24886894
• PubChem CID: 6438385

理论计算性质

• Acid pKa: 2.168821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.146247
• LogD (pH = 7.4): 4.1441045
• Log P: 4.9661145
• 摩尔折射率: 111.3584 cm^3
• 极化性: 42.300297 Å^3
• 极化表面积: 84.92 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

• 熔点: 170 °C (dec.)(lit.)
• 紫外吸收波长: λmax 611 nm

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (UV); 98%
• 级别: for fluorescence
• 适用性: in accordance for fluorescence
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C23H16N2O4

详细说明

Sigma Aldrich - 75925

Other Notes
Potential sensitive probe. Plasma membrane potential of neutrophils generated by the Na+ pump1; Spectral properties2