1-(4-aminophenyl)pyrrolidin-2-one

• ChemBase编号: 24583
• 分子式: C10H12N2O
• 平均质量: 176.21508
• 单一同位素质量: 176.09496301
• SMILES: N1(C(=O)CCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C10H12N2O/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h3-6H,1-2,7,11H2
• InChIKey: IOMOVAPYJQVJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminophenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-aminophenyl)pyrrolidin-2-one
• 别名: 1-(4-aminophenyl)-2-pyrrolidinone; 1-(4-Aminophenyl)-2-pyrrolidinone; 1-(4-Amino-phenyl)-pyrrolidin-2-one; 1-(4-Aminophenyl)pyrrolidin-2-one

登记号

• CAS号: 13691-22-0
• MDL号: MFCD00100993
• PubChem SID: 160987890
• PubChem CID: 676146

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46110576
• LogD (pH = 7.4): 0.47294617
• Log P: 0.47309926
• 摩尔折射率: 51.6326 cm^3
• 极化性: 19.298449 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 125 - 127°C
• 分配系数: 0.774
• 疏水性(logP): 0.875

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C10H12N2O

详细说明

Sigma Aldrich - CBR00182

Other Notes
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