benzyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 796196
• 分子式: C12H16ClNO3
• 平均质量: 257.71334
• 单一同位素质量: 257.08187106
• SMILES: Cl.N1C(CC(C1)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC1CNC(C1)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;/h1-5,10-11,13-14H,6-8H2;1H
• InChIKey: LVYXMDJSWLEZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: benzyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
• 别名: (2S,4R)-Benzyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride

登记号

• CAS号: 62147-27-7

理论计算性质

• Acid pKa: 14.824048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6638925
• LogD (pH = 7.4): 0.53385717
• Log P: 0.62552816
• 摩尔折射率: 58.7639 cm^3
• 极化性: 23.560062 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%