(4,5,6,7-2H4)-1,3-benzothiazole

• ChemBase编号: 161275
• 分子式: C7H5NS
• 平均质量: 135.1863
• 单一同位素质量: 135.01427017
• SMILES: c1cccc2c1ncs2
• Canonical SMILES: c1ccc2c(c1)scn2
• InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
• InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4,5,6,7-^2H₄)-1,3-benzothiazole
• IUPAC传统名: (4,5,6,7-^2H₄)-1,3-benzothiazole
• 别名: Benzothiazole-4,5,6,7-d4; 1-Thia-3-azaindene-d4; Benzo[d]thiazole-d4; Benzosulfonazole-d4; NSC 8040-d4; Vangard BT-d4; Benzothiazole-d4

登记号

• CAS号: 194423-51-3
• PubChem SID: 162255410
• PubChem CID: 10820601

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1133084
• LogD (pH = 7.4): 2.1134696
• Log P: 2.1134717
• 摩尔折射率: 37.1287 cm^3
• 极化性: 15.659589 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pink Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B206642

Labelled Benzothiazole. Various benzothiazole-benzamides synthesized were evaluated for their analgesic and antidepressant activities.

参考文献

• Porsolt, R., et al.: Nature, 266, 730 (1977)
• Foster, J., et al.: Bioorg. Med. Chem., 7, 2415 (1977)
• Caliendo, G., et al.: Eur. J. Med. Chem., 36, 517 (1977)
• Rana, A., et al.: Eur. J. Med. Chem., 43, 1114 (1977)