3-methyl-4-[2-(5-nitrofuran-2-yl)diazen-1-yl]-1λ6-thiane-1,1-dione

• ChemBase编号: 154931
• 分子式: C10H13N3O5S
• 平均质量: 287.29232
• 单一同位素质量: 287.05759153
• SMILES: CC1CS(=O)(=O)CCC1/N=N/c1ccc(o1)[N+](=O)[O-]
• Canonical SMILES: CC1CS(=O)(=O)CCC1/N=N/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O5S/c1-7-6-19(16,17)5-4-8(7)11-12-9-2-3-10(18-9)13(14)15/h2-3,7-8H,4-6H2,1H3
• InChIKey: FQPFGLOLUUUBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(5-nitrofuran-2-yl)diazen-1-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-methyl-4-[2-(5-nitrofuran-2-yl)diazen-1-yl]-1λ^6-thiane-1,1-dione
• 别名: (±)-Nifurtimox; (RS)-3-methyl-N-[(1E)-(5-nitro-2-furyl)methylene]thiomorpholin-4-amine 1,1-dioxide; 3-Methyl-4-(5′-nitrofurylidene-amino)-tetrahydro-4H-1,4-thiazine-1,1-dioxide; 4-((5-Nitrofurfurylidene)amino)-3-methylthiomorpholine 1,1-dioxide; BAY 2502; Thiomorpholine, 3-methyl-4-((5-nitrofurfurylidene)amino)-,1,1-dioxide; Nifurtimox

登记号

• CAS号: 23256-30-6
• EC号: 245-531-0
• PubChem SID: 162249069
• PubChem CID: 71312029

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.86543316
• LogD (pH = 7.4): 0.86546963
• Log P: 0.8654701
• 摩尔折射率: 67.1763 cm^3
• 极化性: 25.498873 Å^3
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥13 mg/mL
• 外观: yellow powder

安全信息

• 德国WGK号: 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C10H13N3O5S

详细说明

Sigma Aldrich - N3415

Biochem/physiol Actions
Nifurtimox is a nitrofurane derivative used to treat diseases caused by trypanosomes. Nifurtimox was discovered empirically and its mechanism of action is unclear. It is believed that nifurtimox exerts its biological activity through the bioreduction of the nitro-group to a nitro-anion radical which undergoes redox-cycling with molecular oxygen.