2-benzyl-1H-1,3-benzodiazole

• ChemBase编号: 60155
• 分子式: C14H12N2
• 平均质量: 208.25848
• 单一同位素质量: 208.10004839
• SMILES: c1(nc2c([nH]1)cccc2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
• InChIKey: YTLQFZVCLXFFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-1H-1,3-benzodiazole
• IUPAC传统名: bendazole; 2-benzyl-1H-1,3-benzodiazole
• 别名: 2-benzyl-1H-benzo[d]imidazole; 2-Benzyl-1H-benzimidazole; 2-benzylbenzimidazole; 2-Benzyl-1H-benzoimidazole; 2-Benzylbenzimidazole; Bendazol

登记号

• CAS号: 621-72-7
• MDL号: MFCD00022680
• PubChem SID: 162025896
• PubChem CID: 12132

理论计算性质

• Acid pKa: 12.250181
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7228122
• LogD (pH = 7.4): 3.2044775
• Log P: 3.2169085
• 摩尔折射率: 64.1311 cm^3
• 极化性: 26.11112 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.632

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 生物活性机理: Spasmolytic; Vasodilator

产品相关信息

• 纯度: 95%; 98%
• 应用领域: Antihypertensive agent; Coronary vasodilator; Hypotensive; Spasmolytic

参考文献

• Feitelson, K. et al., J.C.S., 1958, 2426, (synth, pharmacol)
• Rabiger, D.J. et al., J.O.C., 1964, 29, 476, (uv, ir, props)
• Andreeva, L.G., Pharmazie, 1965, 20, 95, (chromatog)
• Mousseron, M. et al., Eur. J. Med. Chem. (Chim. Ther.), 1967, 2, 95, (synth, activity)
• Akopyan, O.A. et al., Farm. Zh. (Kiev), 1972, 27, 45, (anal)
• Raban, M. et al., J.O.C., 1985, 50, 2205, (synth, pmr, cmr)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BEA825