methyl 1H-1,3-benzodiazole-6-carboxylate

• ChemBase编号: 69941
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: c1nc2c([nH]1)ccc(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
• InChIKey: WJHHIVYNOVTVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1H-1,3-benzodiazole-6-carboxylate; methyl 1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3H-1,3-benzodiazole-5-carboxylate; methyl 1H-1,3-benzodiazole-5-carboxylate
• 别名: 1H-Benzimidazole-6-carboxylic Acid Methyl Ester; 5-Benzimidazolecarboxylic Acid Methyl Ester; 5-(Methoxycarbonyl)benzimidazole; Methyl 5-Benzimidazolecarboxylate; Methyl 1H-Benzimidazole-5-carboxylate; 1H-Benzimidazole-5-carboxylic Acid Methyl Ester; methyl 1H-1,3-benzodiazole-5-carboxylate; methyl 1H-benzo[d]imidazole-5-carboxylate; Methyl benzimidazole-5-carboxylate; Methyl 1H-benzimidazole-5-carboxylate

登记号

• CAS号: 26663-77-4
• MDL号: MFCD03407310
• PubChem SID: 162035666
• PubChem CID: 2779733

理论计算性质

• Acid pKa: 11.4997015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2192367
• LogD (pH = 7.4): 1.2623631
• Log P: 1.2629809
• 摩尔折射率: 46.9938 cm^3
• 极化性: 19.06477 Å^3
• 极化表面积: 54.98 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

• 熔点: 135 - 137°C
• 疏水性(logP): 1.564

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - B197025

An intermediate used for the synthesis of a number of bioisosteric benzimidazoles as inhibitors of human cytosolic phospholipase A2α.

参考文献

• Bovens, S., et al.: Bioorg. Med. Chem. Lett., 19, 2107 (2009)