3-methyl-4-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase编号: 131314
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: CC1=NN(C(=O)C1C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CC1=NN(C(=O)C1C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
• InChIKey: FORCWSNQDMPPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC传统名: 5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenyl-4H-pyrazol-3-one
• 别名: 3,3′-二甲基-1,1′-二苯基-(4,4′-二-2-吡唑啉)-5,5′-二酮; 双吡唑啉酮; 2,2',4,4'-Tetrahydro-5,5'-dimethyl-2,2'-diphenyl-[4,4'-Bi-3H-pyrazole]-3,3'-dione; 3,3'-Dimethyl-1,1'-diphenyl-[4,4'-bi-2-pyrazoline]-5,5'-dione; 4,4'-Bis(1-phenyl-3-methyl-5-pyrazolone); NSC 37393; NSC 401001; Bispyrazolone; Bispyrazolone; 3,3'-Dimethyl-1,1'-diphenyl-(4,4'-bi-2-pyrazoline)-5,5'-dione; 3,3′-Dimethyl-1,1′-diphenyl-(4,4′-bi-2-pyrazoline)-5,5′-dione

登记号

• CAS号: 7477-67-0
• EC号: 231-282-5
• MDL号: MFCD00020765
• Beilstein号: 572787
• PubChem SID: 162225592; 24849144
• PubChem CID: 95807

理论计算性质

• Acid pKa: 8.9140835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7863445
• LogD (pH = 7.4): 2.7735205
• Log P: 2.7865105
• 摩尔折射率: 97.1298 cm^3
• 极化性: 37.029594 Å^3
• 极化表面积: 65.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: formic acid: soluble50 mg/mL, clear, yellow
• 外观: tan crystalline
• 熔点: ca 300°C dec.

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: 43
• 安全公开号: 24-37; 36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317
• GHS警示性声明: P261-P280-P302+P352-P321-P363-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥97.0%; ≥98.0%; ≥98.0% (TLC); 98+%
• 级别: for TLC derivatization; JIS special grade
• 适用性: suitable for determination of cyanide
• 品质说明: for the det.of cyanide
• Empirical Formula (Hill Notation): C20H18N4O2

详细说明

Sigma Aldrich - 15156

Other Notes
检测氨1；分析氰化物2,3

Toronto Research Chemicals - B524200

Bispyrazolone is an impurity of Edaravone (E335000).

参考文献

• Reagent for the detection and determination of cyanide.