N-benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide

• ChemBase编号: 146922
• 分子式: C12H12N4O3
• 平均质量: 260.24868
• 单一同位素质量: 260.09094026
• SMILES: c1ccc(cc1)CNC(=O)Cn1ccnc1[N+](=O)[O-]
• Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
• InChI: InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)
• InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide
• IUPAC传统名: benznidazole
• 别名: 苄哒唑; N-Benzyl-2-nitro-1H-imidazole-1-acetamide; 2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide; N-Benzyl-2-nitro-Imidazole-1-acetamide; Benznidazole; Benzonidazol; Benzonidazole; N-Benzyl-2-nitroimidazol-1-yl-acetamide; NSC 299972; Radanil; Ro 07-1051; Ro 71051; Rochagan; Benznidazole

登记号

• CAS号: 22994-85-0
• MDL号: MFCD00243089
• PubChem SID: 24866267; 162241114
• PubChem CID: 31593

理论计算性质

• Acid pKa: 14.404373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3218759
• LogD (pH = 7.4): 1.3218759
• Log P: 1.3218759
• 摩尔折射率: 68.1236 cm^3
• 极化性: 25.411263 Å^3
• 极化表面积: 92.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 189-192 °C(lit.)

安全信息

• RTECS编号: NI3340000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H12N4O3

详细说明

Sigma Aldrich - 419656

包装
1 g in glass bottle

Toronto Research Chemicals - B197925

Benznidazole (BNZ) is traditionally used to treat Chagas disease caused by Trypanosoma cruzi. The drugs used for the treatment of this disease, Nifurtimox and Benznidazole, are toxic and present severe side effects.

参考文献

• Abuin, G., et al.: Mol. Biochem. Parasitol ., 35, 229 (1989)
• Arora, P., et al.: J. Biol. Chem., 270, 6042 (1989)
• Campos, M., et al.: J. Immunol., 167, 416 (1989)
• Faundez, M., et al.: Antimicrob. Agents Chemother., 49, 126 (1989)