methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 78238
• 分子式: C6H12ClNO3
• 平均质量: 181.61738
• 单一同位素质量: 181.05057093
• SMILES: N1C[C@H](O)C[C@@H]1C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@H]1C[C@H](CN1)O.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5-;/m1./s1
• InChIKey: KLGSHNXEUZOKHH-TYSVMGFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• 别名: (2R,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride; trans-4-Hydroxy-D-proline methyl ester hydrochloride; (2R,4S)-4-Hydroxy-2-(methoxycarbonyl)pyrrolidine hydrochloride; Methyl (2R,4S)-4-hydroxypyrrolidine-2-carboxylate hydrochloride; (2R,4R)-4-Hydroxy-2-(methoxycarbonyl)pyrrolidine hydrochloride; cis-4-Hydroxy-D-proline methyl ester hydrochloride; Methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride; (2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride

登记号

• CAS号: 40216-83-9; 114676-59-4; 481704-21-6
• MDL号: MFCD00135747; MFCD00082536
• PubChem SID: 162043028
• PubChem CID: 12764090

理论计算性质

• Acid pKa: 14.824049
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3892863
• LogD (pH = 7.4): -1.1908027
• Log P: -1.098945
• 摩尔折射率: 34.1513 cm^3
• 极化性: 14.034403 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant; Harmful/Irritant/Keep Cold

产品相关信息

• 纯度: 95+%; 98%