5-{[(propan-2-yl)amino]methyl}pyrrolidin-2-one hydrochloride

• ChemBase编号: 144336
• 分子式: C8H17ClN2O
• 平均质量: 192.68638
• 单一同位素质量: 192.10294085
• SMILES: CC(C)NCC1CCC(=O)N1.Cl
• Canonical SMILES: CC(NCC1CCC(=O)N1)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-6(2)9-5-7-3-4-8(11)10-7;/h6-7,9H,3-5H2,1-2H3,(H,10,11);1H
• InChIKey: UZLLPQJPBDVCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(propan-2-yl)amino]methyl}pyrrolidin-2-one hydrochloride
• IUPAC传统名: 5-[(isopropylamino)methyl]pyrrolidin-2-one hydrochloride
• 别名: 5-[(Isopropylamino)methyl]pyrrolidin-2-one hydrochloride

登记号

• MDL号: MFCD09864207
• PubChem SID: 162238551
• PubChem CID: 47000593

理论计算性质

• Acid pKa: 14.910003
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.321697
• LogD (pH = 7.4): -2.5144005
• Log P: -0.110862665
• 摩尔折射率: 43.8199 cm^3
• 极化性: 17.470844 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H17ClN2O

详细说明

Sigma Aldrich - CBR01012

Analysis Note
may contain up to 1.5 eq HCl
Other Notes
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