ethyl 4-(1-methyl-5-nitro-1H-1,3-benzodiazol-2-yl)butanoate

• ChemBase编号: 173859
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1cc(cc2c1n(c(n2)CCCC(=O)OCC)C)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)CCCc1nc2c(n1C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C14H17N3O4/c1-3-21-14(18)6-4-5-13-15-11-9-10(17(19)20)7-8-12(11)16(13)2/h7-9H,3-6H2,1-2H3
• InChIKey: VJVBGSJZBDBEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-methyl-5-nitro-1H-1,3-benzodiazol-2-yl)butanoate
• IUPAC传统名: ethyl 4-(1-methyl-5-nitro-1,3-benzodiazol-2-yl)butanoate
• 别名: 1-Methyl-5-nitro-2-benzimidazolebutyric Acid Ethyl Ester; 1-Methyl-5-nitro-1H-benzimidazole-2-butanoic Acid Ethyl Ester; Ethyl 4-(1-methyl-5-nitro-1H-benzo[d]imidazol-2-yl)butanoate

登记号

• CAS号: 3543-72-4
• PubChem SID: 164229769
• PubChem CID: 13086946

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3153143
• LogD (pH = 7.4): 2.3183239
• Log P: 2.3183625
• 摩尔折射率: 75.6384 cm^3
• 极化性: 30.102966 Å^3
• 极化表面积: 87.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Solid
• 熔点: 100-104°C

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - M323645

Bendamustine intermediate.