(2H3)methyl N-[6-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase编号: 157453
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)Sc1ccccc1
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1
• InChI: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
• InChIKey: HDDSHPAODJUKPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl N-[6-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate; (^2H₃)methyl N-[5-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC传统名: (^2H₃)methyl N-[5-(phenylsulfanyl)-3H-1,3-benzodiazol-2-yl]carbamate; (^2H₃)methyl N-[5-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• 别名: 芬苯达唑-d3; 甲基-d3 5-(苯硫基)-2-苯并咪唑氨基甲酸酯; Safe-Guard-d3; Fenbendazole-d3; N-[6-(Phenylthio)-1H-benzimidazol-2-yl]carbamic Acid Methyl-d3 Ester; 2-[(Methoxy-d3)carbonylamino]-5-(phenylthio)benzimidazole; Axilur-d3; Fenbendazol-d3; Fenbion-d3; HOE 881-d3; (Methyl-d3) 5-(Phenylthio)-2-benzimidazolecarbamate; Methyl-d3 [5-(Phenylthio)-1H-benzimidazol-2-yl]carbamate; Panacur-d3; Fenbendazole-d3; Methyl-d3 5-(phenylthio)-2-benzimidazolecarbamate

登记号

• CAS号: 1228182-47-5
• MDL号: MFCD16652570
• PubChem SID: 162251590
• PubChem CID: 71312505

理论计算性质

• Acid pKa: 9.396978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9688258
• LogD (pH = 7.4): 3.985416
• Log P: 3.989505
• 摩尔折射率: 83.6125 cm^3
• 极化性: 32.851303 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+3

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): C15D3H10N3O2S

详细说明

Sigma Aldrich - 32567

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - F246752

Labelled Fenbendazole (F246750). An anthelmintic (Nematodes).

参考文献

• Baeder, C., et al.: Experientia, 30, 753 (1974)
• Van der Put, E., et al.: J. Immunol., 173, 818 (1974)
• Frasca, D., et al.: J. Immunol., 175, 6633 (1974)