tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate

• ChemBase编号: 67276
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1([C@@H]([C@@H](OC(=O)C1)c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: MRUKRSQUUNYOFK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
• IUPAC传统名: tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
• 别名: (2S,3R)-(+)-6-氧代-2,3-二苯基-4-吗啉羧酸叔丁酯; (2S,3R)-(+)-N-Boc-6-氧代-2,3-二苯基吗啉; (2S,3R)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate; (5R,6S)-(-)-4-Boc-5,6-diphenyl-2-morpholinone; tert-Butyl (2R,3S)-(-)-6-oxo-2,3-diphenylmorpholine-4-carboxylate; (2R,3S)-(-)-4-Boc-6-oxo-2,3-diphenylmorpholine; tert-Butyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate; (2S,3R)-(+)-N-Boc-6-oxo-2,3-diphenylmorpholine; N-Boc-(2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate

登记号

• CAS号: 112741-49-8; 112741-50-1
• MDL号: MFCD00074953; MFCD00074955
• PubChem SID: 24860000; 162033012
• PubChem CID: 981225

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1111474
• LogD (pH = 7.4): 4.1111474
• Log P: 4.1111474
• 摩尔折射率: 97.1388 cm^3
• 极化性: 38.424725 Å^3
• 极化表面积: 55.84 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

• 熔点: 206 °C (dec.)(lit.); 206°C dec.
• 比旋光度: [α]20/D +86°, c = 5.5 in methylene chloride; -87 (c=5.5 in methylene chloride)

安全信息

• 保存注意事项: IRRITANT
• 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: 26-37/39; 26-37-60
• TSCA收录: false; 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 98%; 99%
• 光学纯度: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C21H23NO4

详细说明

Sigma Aldrich - 331813

包装
1, 5 g in glass bottle