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

• ChemBase编号: 148313
• 分子式: C24H21NO4
• 平均质量: 387.42784
• 单一同位素质量: 387.14705816
• SMILES: c1ccc(cc1)COC(=O)N1CC(=O)O[C@H]([C@H]1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1O[C@@H](c2ccccc2)[C@H](N(C1)C(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H21NO4/c26-21-16-25(24(27)28-17-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)23(29-21)20-14-8-3-9-15-20/h1-15,22-23H,16-17H2/t22-,23+/m1/s1
• InChIKey: HECRUWTZAMPQOS-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
• IUPAC传统名: benzyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
• 别名: (2S,3R)-(+)-6-氧代-2,3-二苯基-4-吗啉羧酸苄酯; (2S,3R)-(+)-N-Z-6-氧代-2,3-二苯基吗啉; (2R,3S)-(-)-N-Benzyloxycarbonyl-6-oxo-2,3-diphenylmorpholine; Benzyl (2R,3S)-(-)-6-oxo-2,3-diphenylmorpholine-4-carboxylate; (5R,6S)-(-)-4-Benzyloxycarbonyl-5,6-diphenyl-2-morpholinone; Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate; (2S,3R)-(+)-N-Z-6-oxo-2,3-diphenylmorpholine

登记号

• CAS号: 100516-54-9; 105228-46-4
• MDL号: MFCD00074956; MFCD00074958
• PubChem SID: 162242489; 24860003
• PubChem CID: 981233

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.781661
• LogD (pH = 7.4): 4.781661
• Log P: 4.781661
• 摩尔折射率: 107.9458 cm^3
• 极化性: 42.489883 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 205-207 °C(lit.); 205-207°C
• 比旋光度: [α]25/D +66°, c = 5.5 in methylene chloride; -66 (c=5.5 in methylene chloride)

安全信息

• 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: 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-P501A
• 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: 98%; 99%
• Empirical Formula (Hill Notation): C24H21NO4

详细说明

Sigma Aldrich - 331856

包装
1 g in glass bottle