1-(1H-pyrazol-1-yl)propan-2-one hydrochloride

• ChemBase编号: 143736
• 分子式: C6H9ClN2O
• 平均质量: 160.60146
• 单一同位素质量: 160.0403406
• SMILES: CC(=O)Cn1cccn1.Cl
• Canonical SMILES: CC(=O)Cn1cccn1.Cl
• InChI: InChI=1S/C6H8N2O.ClH/c1-6(9)5-8-4-2-3-7-8;/h2-4H,5H2,1H3;1H
• InChIKey: ZXGVGIKFRJVJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazol-1-yl)propan-2-one hydrochloride
• IUPAC传统名: 1-(pyrazol-1-yl)propan-2-one hydrochloride
• 别名: 1-(1H-Pyrazol-1-yl)acetone hydrochloride

登记号

• MDL号: MFCD15201568
• PubChem SID: 162237953
• PubChem CID: 53398888

理论计算性质

• Acid pKa: 17.967554
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20859893
• LogD (pH = 7.4): 0.20871325
• Log P: 0.20871471
• 摩尔折射率: 44.5971 cm^3
• 极化性: 12.744657 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H9ClN2O

详细说明

Sigma Aldrich - CBR00875

Other Notes
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