4-iodo-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 24866
• 分子式: C5H5IN2O2
• 平均质量: 252.00987
• 单一同位素质量: 251.93957541
• SMILES: c1(n(ncc1I)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1C(=O)O)I
• InChI: InChI=1S/C5H5IN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
• InChIKey: SZRMOKQNOJYMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodo-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 4-iodo-2-methylpyrazole-3-carboxylic acid
• 别名: 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid; 5-Carboxy-4-iodo-1-methyl-1H-pyrazole; 4-Iodo-2-methyl-2H-pyrazole-3-carboxylic acid; 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid 98%

登记号

• CAS号: 75092-30-7
• MDL号: MFCD00461121
• PubChem SID: 160988173
• PubChem CID: 673687

理论计算性质

• Acid pKa: 3.186959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.383429
• LogD (pH = 7.4): -2.5403523
• Log P: 0.9076344
• 摩尔折射率: 55.4576 cm^3
• 极化性: 16.836214 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 241-242°C
• 疏水性(logP): 0.689

安全信息

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

产品相关信息

• 纯度: 95%; 95+%; 97%