benzyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 52590
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: [C@H]1(C[C@H](N(C1)C(=O)OCc1ccccc1)CO)O
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C13H17NO4/c15-8-11-6-12(16)7-14(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2/t11-,12+/m0/s1
• InChIKey: WDEQGLDWZMIMJM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• 别名: Z-反-4-羟基-L-脯氨醇; trans-N-Benzyloxycarbonyl-4-hydroxy-2-hydroxymethylpyrrolidine; Benzyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate; Z-trans-4-Hydroxy-L-prolinol

登记号

• CAS号: 95687-41-5
• MDL号: MFCD03427085
• PubChem SID: 24878751; 162057353
• PubChem CID: 14994791

理论计算性质

• Acid pKa: 14.6244955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38859296
• LogD (pH = 7.4): 0.38859293
• Log P: 0.38859296
• 摩尔折射率: 65.3169 cm^3
• 极化性: 25.662024 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 240 °C(lit.)
• 密度: 1.297 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.547(lit.)
• 比旋光度: [α]20/D -33°, c = 15 in chloroform

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C13H17NO4

详细说明

Sigma Aldrich - 547085

包装
1 g in glass bottle