6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase编号: 30949
• 分子式: C7H6N2OS
• 平均质量: 166.20034
• 单一同位素质量: 166.02008382
• SMILES: c12n(c(c(n1)C)C=O)ccs2
• Canonical SMILES: Cc1nc2n(c1C=O)ccs2
• InChI: InChI=1S/C7H6N2OS/c1-5-6(4-10)9-2-3-11-7(9)8-5/h2-4H,1H3
• InChIKey: MCWDDAAVFNMHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC传统名: 6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• 别名: 6-Methyl-imidazo[2,1-b]thiazole-5-carbaldehyde; 6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde; 5-Formyl-6-methylimidazo[2,1-b]thiazole; NSC 315206; 6-Methylimidazo[2,1-b]thiazole-5-carboxaldehyde

登记号

• CAS号: 75001-31-9
• MDL号: MFCD02253172
• PubChem SID: 160994256
• PubChem CID: 329947

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.55605465
• LogD (pH = 7.4): 0.5571109
• Log P: 0.5571244
• 摩尔折射率: 54.5654 cm^3
• 极化性: 15.698853 Å^3
• 极化表面积: 34.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 94 - 96°C
• 分配系数: 0.369
• 疏水性(logP): 1.342

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - M313145

Used in the preparation of dihydropyrimidine derivatives as non-nucleoside reverse transcriptase inhibitors for treating HIV infection.

参考文献

• Gensler, W., et al.: J. Med. Chem., 20, 635 (1977)
• Beck, B., et al.: Bioorg. Med. Chem. Lett., 10, 1701 (1977)