2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride

• ChemBase编号: 144138
• 分子式: C6H9ClN2O3
• 平均质量: 192.60026
• 单一同位素质量: 192.03016984
• SMILES: CC1=NN(C(=O)C1)CC(=O)O.Cl
• Canonical SMILES: CC1=NN(C(=O)C1)CC(=O)O.Cl
• InChI: InChI=1S/C6H8N2O3.ClH/c1-4-2-5(9)8(7-4)3-6(10)11;/h2-3H2,1H3,(H,10,11);1H
• InChIKey: AJJYJOMPYGWRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride
• IUPAC传统名: (3-methyl-5-oxo-4H-pyrazol-1-yl)acetic acid hydrochloride
• 别名: (3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid hydrochloride

登记号

• MDL号: MFCD13186143
• PubChem SID: 162238355
• PubChem CID: 53398859

理论计算性质

• Acid pKa: 3.5843585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.564227
• LogD (pH = 7.4): -4.001888
• Log P: -0.65327454
• 摩尔折射率: 35.7995 cm^3
• 极化性: 13.672906 Å^3
• 极化表面积: 69.97 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): C6H9ClN2O3

详细说明

Sigma Aldrich - CBR00789

Other Notes
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