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

• ChemBase编号: 11090
• 分子式: C10H12ClN3O
• 平均质量: 225.67478
• 单一同位素质量: 225.0668897
• SMILES: N1(C(=O)CC(=N1)C)c1cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)N1N=C(CC1=O)C.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9;/h2-4,6H,5,11H2,1H3;1H
• InChIKey: SPLSMCHCBCQKEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 292151-88-3
• MDL号: MFCD00453408
• PubChem SID: 160974397
• PubChem CID: 2833641

理论计算性质

• Acid pKa: 13.444437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.693479
• LogD (pH = 7.4): 0.69771993
• Log P: 0.69777465
• 摩尔折射率: 54.1929 cm^3
• 极化性: 20.0239 Å^3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C10H12ClN3O

详细说明

Sigma Aldrich - CBR00941

Other Notes
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