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

• ChemBase编号: 157410
• 分子式: C15H13N3O3S
• 平均质量: 315.34702
• 单一同位素质量: 315.06776229
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)S(=O)c1ccccc1
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)S(=O)c1ccccc1
• InChI: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
• InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl N-[6-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate; (^2H₃)methyl N-[5-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC传统名: (^2H₃)methyl N-[5-(benzenesulfinyl)-3H-1,3-benzodiazol-2-yl]carbamate; (^2H₃)methyl N-[5-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
• 别名: (5-苯亚磺酰-1H-苯并咪唑-2-基)氨基甲酸甲基-d3 酯; 甲基-d3 5-(苯亚磺酰)苯并咪唑-2-氨基甲酸酯; 芬苯达唑亚砜-d3; 奥芬达唑-d3; [5-(Phenylsulfinyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester-d3; (+/-)-Fenbendazole Sulfoxide-d3; HOE 8105-d3; Methyl-d3 (5-Benzenesulfinyl-2-benzimidazol-yl)carbamate; Methyl-d3 [5-(Phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate; Oxfenbendazole-d3; Oxfendazole-d3; Oxphendazole-d3; Synanthic-d3; Systamex-d3; Fenbendazole Sulfoxide-d3; (5-Benzenesulfinyl-1H-benzoimidazol-2-yl)carbamic acid methyl-d3 ester; Fenbendazole sulfoxide-d3; Methyl-d3 5-(phenylsulfinyl)benzimidazole-2-carbamate; Oxfendazole-d3

登记号

• CAS号: 1228182-54-4
• MDL号: MFCD16652546
• PubChem SID: 162251547
• PubChem CID: 71312471

理论计算性质

• Acid pKa: 8.671389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6021986
• LogD (pH = 7.4): 2.5953827
• Log P: 2.615363
• 摩尔折射率: 84.9842 cm^3
• 极化性: 33.576183 Å^3
• 极化表面积: 84.08 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): C15D3H10N3O3S

详细说明

Sigma Aldrich - 32543

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - F246792

A labelled metabolite of Fenbendazole (F246750).

参考文献

• McKellar, Q., et al.: J. Vet. Pharmacol. Ther., 13, 223 (1990)
• De Ruyck, H., et al.: Food Control., 11, 165 (1990)