3-(1H-pyrazol-1-yl)butanoic acid

• ChemBase编号: 17062
• 分子式: C7H10N2O2
• 平均质量: 154.1665
• 单一同位素质量: 154.07422757
• SMILES: n1(C(CC(=O)O)C)cccn1
• Canonical SMILES: OC(=O)CC(n1cccn1)C
• InChI: InChI=1S/C7H10N2O2/c1-6(5-7(10)11)9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11)
• InChIKey: LLMHIHGJTUQQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-yl)butanoic acid
• IUPAC传统名: 3-(pyrazol-1-yl)butanoic acid
• 别名: 3-(1H-Pyrazol-1-yl)butanoic acid; 3-(1H-Pyrazol-1-yl)butanoic acid; 3-Pyrazol-1-yl-butyric acid

登记号

• CAS号: 890092-84-9
• MDL号: MFCD06589818
• PubChem SID: 160980369
• PubChem CID: 3159310

理论计算性质

• Acid pKa: 4.081538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9089175
• LogD (pH = 7.4): -2.584122
• Log P: 0.53267694
• 摩尔折射率: 50.1642 cm^3
• 极化性: 15.064563 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.062

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C7H10N2O2

详细说明

Sigma Aldrich - CBR00237

Other Notes
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