4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase编号: 77471
• 分子式: C10H8N2OS
• 平均质量: 204.24832
• 单一同位素质量: 204.03573389
• SMILES: n1c(c2ccncc2)sc(c1C)C=O
• Canonical SMILES: O=Cc1sc(nc1C)c1ccncc1
• InChI: InChI=1S/C10H8N2OS/c1-7-9(6-13)14-10(12-7)8-2-4-11-5-3-8/h2-6H,1H3
• InChIKey: DBJGBXWDMYPPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC传统名: 4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbaldehyde
• 别名: 5-Formyl-4-methyl-2-(pyridin-4-yl)-1,3-thiazole; 4-Methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carboxaldehyde 97%; 4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carbaldehyde

登记号

• CAS号: 892502-19-1
• MDL号: MFCD09817496
• PubChem SID: 162042343
• PubChem CID: 24229586

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4129242
• LogD (pH = 7.4): 1.4154165
• Log P: 1.4154483
• 摩尔折射率: 65.1707 cm^3
• 极化性: 21.157562 Å^3
• 极化表面积: 42.85 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: 168.5-170°C

安全信息

• 保存注意事项: Toxic/Harmful/Keep Cold/Store under Argon

产品相关信息

• 纯度: 97%