3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid hydrochloride

• ChemBase编号: 143953
• 分子式: C9H16ClNO2
• 平均质量: 205.68184
• 单一同位素质量: 205.08695644
• SMILES: C1CC2CC1CN2CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCN1CC2CC1CC2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c11-9(12)3-4-10-6-7-1-2-8(10)5-7;/h7-8H,1-6H2,(H,11,12);1H
• InChIKey: UASVELAIOACPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid hydrochloride
• IUPAC传统名: 3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid hydrochloride
• 别名: 3-(2-Azabicyclo[2.2.1]hept-2-yl)propanoic acid hydrochloride

登记号

• MDL号: MFCD07781087
• PubChem SID: 162238170
• PubChem CID: 50944375

理论计算性质

• Acid pKa: 3.7802877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0306046
• LogD (pH = 7.4): -2.0243433
• Log P: -2.0241976
• 摩尔折射率: 45.3243 cm^3
• 极化性: 17.901073 Å^3
• 极化表面积: 40.54 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): C9H16ClNO2

详细说明

Sigma Aldrich - CBR00949

Other Notes
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