3-(3-aminophenyl)-4,5-dihydro-1H-pyrazol-5-one dihydrochloride

• ChemBase编号: 144087
• 分子式: C9H11Cl2N3O
• 平均质量: 248.10914
• 单一同位素质量: 247.02791735
• SMILES: c1cc(cc(c1)N)C1=NNC(=O)C1.Cl.Cl
• Canonical SMILES: O=C1NN=C(C1)c1cccc(c1)N.Cl.Cl
• InChI: InChI=1S/C9H9N3O.2ClH/c10-7-3-1-2-6(4-7)8-5-9(13)12-11-8;;/h1-4H,5,10H2,(H,12,13);2*1H
• InChIKey: CINXPBSEINXVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-aminophenyl)-4,5-dihydro-1H-pyrazol-5-one dihydrochloride
• IUPAC传统名: 5-(3-aminophenyl)-2,4-dihydropyrazol-3-one dihydrochloride
• 别名: 5-(3-Aminophenyl)-2,4-dihydro-3H-pyrazol-3-one dihydrochloride

登记号

• MDL号: MFCD09870076
• PubChem SID: 162238304
• PubChem CID: 44827678

理论计算性质

• Acid pKa: 11.701712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06139053
• LogD (pH = 7.4): 0.2352397
• Log P: 0.24075368
• 摩尔折射率: 49.7846 cm^3
• 极化性: 18.19379 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H11Cl2N3O

详细说明

Sigma Aldrich - CBR00635

Other Notes
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