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

• ChemBase编号: 244372
• 分子式: C7H11ClN2O3
• 平均质量: 206.62684
• 单一同位素质量: 206.0458199
• SMILES: N1=C(C(C(=O)N1C)CC(=O)O)C.Cl
• Canonical SMILES: OC(=O)CC1C(=NN(C1=O)C)C.Cl
• InChI: InChI=1S/C7H10N2O3.ClH/c1-4-5(3-6(10)11)7(12)9(2)8-4;/h5H,3H2,1-2H3,(H,10,11);1H
• InChIKey: QMDCTRATYQYOBE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22628514
• PubChem SID: 164300282
• PubChem CID: 71757489

理论计算性质

• Acid pKa: 4.1581736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8224767
• LogD (pH = 7.4): -3.5255394
• Log P: -0.46394464
• 摩尔折射率: 40.5558 cm^3
• 极化性: 15.481996 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

理化性质

• 熔点: 129 - 131°C
• 疏水性(logP): -0.587

产品相关信息

• 纯度: 95%