4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase编号: 64263
• 分子式: C8H9ClN2O2S
• 平均质量: 232.68726
• 单一同位素质量: 232.00732622
• SMILES: n1c(sc(c1Cl)C=O)N1CCOCC1
• Canonical SMILES: O=Cc1sc(nc1Cl)N1CCOCC1
• InChI: InChI=1S/C8H9ClN2O2S/c9-7-6(5-12)14-8(10-7)11-1-3-13-4-2-11/h5H,1-4H2
• InChIKey: PXXGEJVHSHQARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC传统名: 4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
• 别名: 4-Chloro-2-(4-morpholinyl)-5-thiazolecarboxaldehyde; 4-Chloro-2-(4-morpholino)-5-thiazolecarboxaldehyde; 4-Chloro-2-morpholin-1yl-thiazole-5-carboxaldehyde

登记号

• CAS号: 129880-84-8
• MDL号: MFCD03453087
• PubChem SID: 162030002
• PubChem CID: 2763065

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8749954
• LogD (pH = 7.4): 1.8749956
• Log P: 1.8749956
• 摩尔折射率: 56.477 cm^3
• 极化性: 20.61993 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C369565

A thiazole-5-carbaldehyde derivative that is used in the preparation of thiazole analogs of chalcones.

参考文献

• Kotlyar, V.N. et al.: Chem. Heterocyc. Cpd., 46, 334 (2010)