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

• ChemBase编号: 39116
• 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-/m0/s1
• InChIKey: BENKAPCDIOILGV-BQBZGAKWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: N-Boc-顺式-4-羟基-L-脯氨酸; N-Boc-顺式-4-羟基吡咯烷-2-羧酸; N-Boc-顺-4-羟基-L-脯氨酸; (2S,4S)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid; N-Boc-cis-4-hydroxy-L-proline; N-Boc-cis-4-hydroxypyrrolidine-2-carboxylic acid; Boc-(2S,4S)-(-)-4-hydroxypyrrolidine-2-carboxylic acid; Boc-cis-Hyp-OH; 1-tert-Butoxycarbonyl-(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• CAS号: 87691-27-8
• MDL号: MFCD02094406
• PubChem SID: 24884008; 161002423
• PubChem CID: 688614

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: 146 °C (D)(lit.); ca 146°C dec.
• 比旋光度: [α]20/D -50.0±3°, c = 0.67 in methanol

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-50
• 安全公开号: 26-36/37-60-61
• TSCA收录: false; 否
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335-H400
• GHS警示性声明: P261-P273-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C10H17NO5

详细说明

Sigma Aldrich - 654019

包装
1, 5 g in glass bottle