2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 24111
• 分子式: C9H8N2O2S
• 平均质量: 208.23702
• 单一同位素质量: 208.03064851
• SMILES: N1=C(SCC1C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)C1CSC(=N1)c1cccnc1
• InChI: InChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-4,7H,5H2,(H,12,13)
• InChIKey: LJGAQGZEJDQDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• 别名: 2-pyrid-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid; 2-Pyridin-3-yl-4,5-dihydro-thiazole-4-carboxylic acid; 4-Carboxy-4,5-dihydro-2-(pyridin-3-yl)-1,3-thiazole; 3-(4-Carboxy-4,5-dihydro-1,3-thiazol-2-yl)pyridine; 4,5-Dihydro-2-(pyridin-3-yl)-1,3-thiazole-4-carboxylic acid 97%

登记号

• CAS号: 116247-03-1
• MDL号: MFCD02854711
• PubChem SID: 160987418
• PubChem CID: 3130734

理论计算性质

• Acid pKa: 3.115776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3202826
• LogD (pH = 7.4): -2.6005125
• Log P: -0.2362649
• 摩尔折射率: 53.24 cm^3
• 极化性: 20.419233 Å^3
• 极化表面积: 62.55 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: 185-188°C
• 闪点: 227°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: 97%