(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 39115
• 分子式: C10H17NO5
• 平均质量: 231.24568
• 单一同位素质量: 231.11067265
• SMILES: [C@@H]1(CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C)O
• Canonical SMILES: O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1
• InChIKey: BENKAPCDIOILGV-RQJHMYQMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: N-Boc-反式-4-羟基-L-脯氨酸; Boc-L-羟基脯氨酸; 反-N-(叔丁氧基羰基)-4-羟基-L-脯氨酸; Boc-Hyp-OH; 1-tert-Butoxycarbonyl-(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid; N-Boc-trans-4-hydroxy-L-proline; Boc-trans-4-hydroxy-L-proline; trans-N-(tert-Butoxycarbonyl)-4-hydroxy-L-proline; Boc-L-hydroxyproline; Boc-Hyp-OH

登记号

• CAS号: 13726-69-7
• MDL号: MFCD00053370
• Beilstein号: 4295484
• PubChem SID: 161002422; 24874016; 24849532
• PubChem CID: 88804

理论计算性质

• Acid pKa: 3.8219287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6426647
• LogD (pH = 7.4): -3.2138205
• Log P: 0.038354035
• 摩尔折射率: 54.3773 cm^3
• 极化性: 21.618986 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 123-127 °C(lit.); 123-127°C; 123-127°C
• 比旋光度: [α]20/D -53.5±2°, c = 1% in DMF; [α]20/D -78° in H2O

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC); 97%
• Empirical Formula (Hill Notation): C10H17NO5

详细说明

Sigma Aldrich - 15544

包装
5, 25 g in poly bottle

Sigma Aldrich - 518360

包装
5 g in glass bottle