1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione

• ChemBase编号: 157025
• 分子式: C18H14F3N3O6S
• 平均质量: 457.3804696
• 单一同位素质量: 457.05554084
• SMILES: Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
• InChIKey: VBUNOIXRZNJNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
• IUPAC传统名: ponazuril
• 别名: 1-甲基-3-{3-甲基-4-[4-(三氟甲基磺酰)苯氧基]苯基}-1,3,5-三嗪-2,4,6(1H,3H,5H)-三酮; 妥曲珠利砜; 1-Methyl-3-{3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; Toltrazuril sulfone; 1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)sulfonyl]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; Toltrazuril Sulfone; Ponazuril

登记号

• CAS号: 69004-04-2
• MDL号: MFCD09263475
• PubChem SID: 162251162
• PubChem CID: 3050408

理论计算性质

• Acid pKa: 7.417617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0277677
• LogD (pH = 7.4): 3.7453456
• Log P: 4.0329266
• 摩尔折射率: 99.4144 cm^3
• 极化性: 38.28217 Å^3
• 极化表面积: 113.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18H14F3N3O6S

详细说明

Sigma Aldrich - 33816

Application
欧洲委员会 (EU) 2009 年 12 月 22 日第 37/2010 号关于动物源食品药理活性物质及其最大残留限值分类的规定。
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - P689425

Antiprotazoal, used to treat Equine Protozoal Myeloencephalitis (EPM).

参考文献

• Mitchell, S., et al.: J. Parasitol., 90, 639 (2004)
• Didikolu, L., et al.: J. Vet. Pharmacol. Ther., 32, 368 (2004)
• Martinez-Villalba, A., et al.: Anal. Bioanal. Chem., 397, 2893 (2004)