1-(2H3)methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione

• ChemBase编号: 157707
• 分子式: C18H14F3N3O4S
• 平均质量: 425.3816696
• 单一同位素质量: 425.0657116
• SMILES: Cn1c(=O)[nH]c(=O)n(c1=O)c1ccc(c(c1)C)Oc1ccc(cc1)SC(F)(F)F
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(cc1)SC(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
• InChIKey: OCINXEZVIIVXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione
• IUPAC传统名: 1-(^2H₃)methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione
• 别名: 1-Methyl-d3-3-{3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; Toltrazuril-(N-methyl-d3); 1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione-d3; BAY-Vi 9142-d3; Baycox-d3; Toltrazuril-d3

登记号

• MDL号: MFCD20264916
• PubChem SID: 162251844
• PubChem CID: 71312601

理论计算性质

• Acid pKa: 7.417617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.047775
• LogD (pH = 7.4): 4.7653527
• Log P: 5.0529337
• 摩尔折射率: 98.5663 cm^3
• 极化性: 37.012524 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+3

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 50/53
• 安全公开号: 60-61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H410
• GHS警示性声明: P273-P501

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18D3H11F3N3O4S

详细说明

Sigma Aldrich - 35388

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - T535852

Labelled analog of a triazinetrione anticoccidial. Coccidiostat.

参考文献

• Eberts, T., et al.: Clin. Chem., 25, 1440 (1979)
• Goodwin, M., et al.: Avian Dis., 29, 630 (1979)
• Sorensen, S., et al.: Clin. Chim. Acta, 264, 103 (1979)
• Conway, D., et al.: Poult. Sci., 280, 426 (1979)