3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 15163
• 分子式: C8H6N2O2S
• 平均质量: 194.21044
• 单一同位素质量: 194.01499844
• SMILES: c1(cc(n[nH]1)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C8H6N2O2S/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: DUDBNCNNJMOLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid; 5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-(thiophen-2-yl)-2H-pyrazole-3-carboxylic acid; 5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
• 别名: 5-Thiophen-2-yl-2H-pyrazole-3-carboxylic acid; 5-(Thien-2-yl)-1H-pyrazole-3-carboxylic acid 97%; 5-thien-2-yl-1H-pyrazole-3-carboxylic acid; 3-(2-Thienyl)-1H-pyrazole-5-carboxylic acid; 3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid; 5-Thiophen-2-yl-1H-pyrazole-3-carboxylic acid; 5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid

登记号

• CAS号: 182415-24-3
• MDL号: MFCD03030176; MFCD05170066
• PubChem SID: 160978470
• PubChem CID: 818268

理论计算性质

• Acid pKa: 3.1627448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6475334
• LogD (pH = 7.4): -1.7865572
• Log P: 1.6652375
• 摩尔折射率: 48.5332 cm^3
• 极化性: 19.106947 Å^3
• 极化表面积: 65.98 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

• 分配系数: 1.278
• 疏水性(logP): 2.516

安全信息

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

产品相关信息

• 纯度: 95%; 95+%; 97%