tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 69473
• 分子式: C10H19NO3
• 平均质量: 201.26276
• 单一同位素质量: 201.13649347
• SMILES: N1([C@H](CCC1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3/t8-/m1/s1
• InChIKey: BFFLLBPMZCIGRM-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• 别名: (R)-(+)-1-(叔丁氧羰基)-2-吡咯烷甲醇; N-Boc-D-脯氨醇; N-叔丁氧羰基-D-脯氨醇; Boc-D-脯氨醇; (R)-1-叔丁氧羰基-2-吡咯烷甲醇; tert-Butyl (2S)-(+)-2-(hydroxymethyl)pyrrolidine-1-carboxylate; (2S)-(+)-1-(tert-Butoxycarbonyl)-2-(hydroxymethyl)pyrrolidine; (2S)-(+)-2-(Hydroxymethyl)pyrrolidine, N-BOC protected; (R)-(+)-1-(tert-Butoxycarbonyl)-2-pyrrolidinemethanol; N-t-Boc-D-prolinol; N-Boc-D-prolinol; (R)-(+)-1-Boc-2-pyrrolidinemethanol; (R)-tert-Butyl 2-(hydroxymethyl)-pyrrolidine-1-carboxylate; Boc-D-Prolinol; (R)-1-Boc-2-pyrrolidinemethanol; N-Boc-D-prolinol

登记号

• CAS号: 83435-58-9; 69610-40-8
• MDL号: MFCD00066232; MFCD00040580
• Beilstein号: 3650011
• PubChem SID: 24870602; 24849497; 162035199
• PubChem CID: 688279

理论计算性质

• Acid pKa: 15.09024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.86577713
• LogD (pH = 7.4): 0.8657771
• Log P: 0.86577713
• 摩尔折射率: 53.192 cm^3
• 极化性: 20.97339 Å^3
• 极化表面积: 49.77 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

• 溶解度: 不溶于水
• 熔点: 59-62 °C; 59-62°C; 60-64 °C(lit.); 62-64°C
• 沸点: 150°C/4mm
• 比旋光度: [α]20/D +54±2°, c = 5% in methanol; [α]23/D +50°, c = 1.3 in chloroform; 49°(589nm, C=1.3, CHCl3)

安全信息

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

产品相关信息

• 纯度: ≥99.0% (TLC); 95+%; 98%
• 级别: puriss.
• Empirical Formula (Hill Notation): C10H19NO3

详细说明

Sigma Aldrich - 469440

包装
1 g in glass bottle