3-(1H-pyrazol-1-yl)propanoic acid hydrochloride

• ChemBase编号: 143950
• 分子式: C6H9ClN2O2
• 平均质量: 176.60086
• 单一同位素质量: 176.03525522
• SMILES: c1cnn(c1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCn1cccn1.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c9-6(10)2-5-8-4-1-3-7-8;/h1,3-4H,2,5H2,(H,9,10);1H
• InChIKey: YJNKXIAOMFBRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-yl)propanoic acid hydrochloride
• IUPAC传统名: 3-(pyrazol-1-yl)propanoic acid hydrochloride
• 别名: 3-(1H-Pyrazol-1-yl)propanoic acid hydrochloride

登记号

• MDL号: MFCD13186028
• PubChem SID: 162238167
• PubChem CID: 53398855

理论计算性质

• Acid pKa: 3.940273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4675608
• LogD (pH = 7.4): -3.085284
• Log P: 0.016714463
• 摩尔折射率: 45.7454 cm^3
• 极化性: 13.241529 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

产品相关信息

• Empirical Formula (Hill Notation): C6H9ClN2O2

详细说明

Sigma Aldrich - CBR00771

Other Notes
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