4-(aminomethyl)-1-methylpyrrolidin-2-one

• ChemBase编号: 116975
• 分子式: C6H12N2O
• 平均质量: 128.17228
• 单一同位素质量: 128.09496301
• SMILES: N1(C(=O)CC(C1)CN)C
• Canonical SMILES: NCC1CC(=O)N(C1)C
• InChI: InChI=1S/C6H12N2O/c1-8-4-5(3-7)2-6(8)9/h5H,2-4,7H2,1H3
• InChIKey: RYPUQUNUTILSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-(aminomethyl)-1-methylpyrrolidin-2-one
• 别名: 4-(aminomethyl)-1-methylpyrrolidin-2-one; 4-(aminomethyl)-1-methylpyrrolidin-2-one hydrocloride; 4-(Aminomethyl)-1-methylpyrrolidin-2-one

登记号

• CAS号: 933723-27-4
• MDL号: MFCD09802301
• PubChem SID: 162102063
• PubChem CID: 45791032

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.5014825
• LogD (pH = 7.4): -3.7771573
• Log P: -1.4929641
• 摩尔折射率: 35.1136 cm^3
• 极化性: 13.794192 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

• 分配系数: -1.279

产品相关信息

• 纯度: 95%; 95+%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C6H12N2O

详细说明

Sigma Aldrich - CBR00012

Other Notes
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