4-chloro-2-[(2,6-diethylphenyl)amino]-1,3-thiazole-5-carbaldehyde

• ChemBase编号: 235696
• 分子式: C14H15ClN2OS
• 平均质量: 294.7997
• 单一同位素质量: 294.05936179
• SMILES: n1c(sc(c1Cl)C=O)Nc1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1Nc1nc(c(s1)C=O)Cl)CC
• InChI: InChI=1S/C14H15ClN2OS/c1-3-9-6-5-7-10(4-2)12(9)16-14-17-13(15)11(8-18)19-14/h5-8H,3-4H2,1-2H3,(H,16,17)
• InChIKey: CWUJFZLMEXJHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(2,6-diethylphenyl)amino]-1,3-thiazole-5-carbaldehyde
• IUPAC传统名: 4-chloro-2-[(2,6-diethylphenyl)amino]-1,3-thiazole-5-carbaldehyde
• 别名: 4-chloro-2-[(2,6-diethylphenyl)amino]-1,3-thiazole-5-carbaldehyde

登记号

• MDL号: MFCD06341992
• PubChem SID: 164291606
• PubChem CID: 2079399

理论计算性质

• Acid pKa: 12.703708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3413577
• LogD (pH = 7.4): 5.341356
• Log P: 5.341358
• 摩尔折射率: 80.7445 cm^3
• 极化性: 29.932049 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.748

产品相关信息

• 纯度: 95%