5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 21904
• 分子式: C5H6N2O2
• 平均质量: 126.11334
• 单一同位素质量: 126.04292744
• SMILES: c1(n[nH]c(c1)C)C(=O)O
• Canonical SMILES: Cc1cc(n[nH]1)C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1H-pyrazole-3-carboxylic acid; 3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-methyl-1H-pyrazole-3-carboxylic acid; 5-methyl-2H-pyrazole-3-carboxylic acid
• 别名: 3-甲基吡唑-5-羧酸; 5-Methyl-1H-pyrazole-3-carboxylic acid; 3-Carboxy-5-methyl-1H-pyrazole; 3-Methylpyrazole-5-carboxylic acid; 5-Methyl-2H-pyrazole-3-carboxylic acid; 3-methyl-1H-pyrazole-5-carboxylic acid

登记号

• CAS号: 696-22-0; 402-61-9
• MDL号: MFCD00090754; MFCD00462235
• PubChem SID: 160985211; 24883360
• PubChem CID: 9822

理论计算性质

• Acid pKa: 3.5321884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0109258
• LogD (pH = 7.4): -3.390565
• Log P: -0.17838621
• 摩尔折射率: 31.4706 cm^3
• 极化性: 11.3361 Å^3
• 极化表面积: 65.98 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: 229 - 231°C; 236-240 °C(lit.); 239 - 241 °C; 244-247°C
• 分配系数: 0.454
• 疏水性(logP): 0.807

安全信息

• 保存注意事项: IRRITANT; Irritant
• RTECS编号: UQ6407500
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: > 95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6N2O2

详细说明

Sigma Aldrich - 644927

包装
1, 5 g in glass bottle