2-(3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 143785
• 分子式: C6H10N2O
• 平均质量: 126.1564
• 单一同位素质量: 126.07931295
• SMILES: Cc1ccn(n1)CCO
• Canonical SMILES: Cc1ccn(n1)CCO
• InChI: InChI=1S/C6H10N2O/c1-6-2-3-8(7-6)4-5-9/h2-3,9H,4-5H2,1H3
• InChIKey: OAFMLNIISNFEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)ethanol
• 别名: 2-(3-Methyl-1H-pyrazol-1-yl)ethanol; 2-(3-methyl-1H-pyrazol-1-yl)ethanol

登记号

• CAS号: 35000-51-2
• MDL号: MFCD00607975
• PubChem SID: 162238002
• PubChem CID: 19621865

理论计算性质

• Acid pKa: 15.400846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15865862
• LogD (pH = 7.4): -0.15763898
• Log P: -0.15762597
• 摩尔折射率: 45.8452 cm^3
• 极化性: 13.131775 Å^3
• 极化表面积: 38.05 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): C6H10N2O

详细说明

Sigma Aldrich - CBR00079

Other Notes
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