2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)phenyl]acetonitrile

• ChemBase编号: 157473
• 分子式: C17H9Cl3N4O2
• 平均质量: 407.63796
• 单一同位素质量: 405.97910859
• SMILES: c1cc(ccc1C(C#N)c1c(cc(cc1Cl)n1c(=O)[nH]c(=O)cn1)Cl)Cl
• Canonical SMILES: N#CC(c1c(Cl)cc(cc1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
• InChIKey: ZSZFUDFOPOMEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)phenyl]acetonitrile
• IUPAC传统名: diclazuril
• 别名: 2,6-二氯-α-(4-氯苯)-4-[4,5-二羟基-3,5-二氧-1,2,4-三嗪-2(3H)-基]苯乙腈; 地克珠利; 2,6-Dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-benzeneacetonitrile; Clinacox; Nuoqiu; P 64433; R 64433; Vecoxan; Diclazuril; 2,6-Dichloro-α-(4-chlorophenyl)-4-[4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl]benzeneacetonitrile; Diclazuril

登记号

• CAS号: 101831-37-2
• MDL号: MFCD00867203
• PubChem SID: 162251610; 24860829
• PubChem CID: 456389

理论计算性质

• Acid pKa: 6.225955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.160332
• LogD (pH = 7.4): 3.1000922
• Log P: 4.2342014
• 摩尔折射率: 98.067 cm^3
• 极化性: 37.146614 Å^3
• 极化表面积: 85.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Others

产品相关信息

• 级别: VETRANAL™, analytical standard
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C17H9Cl3N4O2

详细说明

Sigma Aldrich - 34057

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - D436200

Nucleotide analog with broad-spectrum anticoccidial activity. Coccidiostat.

参考文献

• Maes, L., et al.: J. Parasitol., 74, 931 (1988)