3-(1,2-oxazolidin-2-yl)propanoic acid hydrochloride

• ChemBase编号: 144153
• 分子式: C6H12ClNO3
• 平均质量: 181.61738
• 单一同位素质量: 181.05057093
• SMILES: C1CN(OC1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCN1CCCO1.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c8-6(9)2-4-7-3-1-5-10-7;/h1-5H2,(H,8,9);1H
• InChIKey: KGEJSCNOIGFANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)propanoic acid hydrochloride
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)propanoic acid hydrochloride
• 别名: 3-Isoxazolidin-2-ylpropanoic acid hydrochloride

登记号

• MDL号: MFCD13186191
• PubChem SID: 162238370
• PubChem CID: 53398867

理论计算性质

• Acid pKa: 4.4400887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6945357
• LogD (pH = 7.4): -3.455224
• Log P: -0.5933347
• 摩尔折射率: 34.6207 cm^3
• 极化性: 13.865244 Å^3
• 极化表面积: 49.77 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): C6H12ClNO3

详细说明

Sigma Aldrich - CBR00808

Other Notes
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