(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one

• ChemBase编号: 70015
• 分子式: C13H15NO3
• 平均质量: 233.2631
• 单一同位素质量: 233.10519335
• SMILES: O1C(=O)N([C@@H](C1)Cc1ccccc1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1
• InChI: InChI=1S/C13H15NO3/c1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1
• InChIKey: WHOBYFHKONUTMW-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
• 别名: (R)-(-)-4-苄基-3-丙酰基-2-噁唑烷酮; (R)-3-(1-Oxopropyl)-4-(phenylmethyl)-2-oxazolidinone; (-)-4-Benzyl-3-propionyl-2-oxazolidinone; (4R)-4-Benzyl-3-propionyloxazolidin-2-one; (4R)-4-Benzyl-3-propionyl-1,3-oxazolidin-2-one; (R)-3-(1-Oxopropyl)-4-benzyl-2-oxazolidinone; (R)-4-Benzyl-3-propionyl-1,3-oxazolidin-2-one; (R)-4-Benzyl-3-propionyl-oxazolidin-2-one; (R)-4-Benzyl-3-propionyloxazolidin-2-one; (4S)-4-Benzyl-2-oxo-3-propanoyl-1,3-oxazolidine; (4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-one; (R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone; (R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone

登记号

• CAS号: 131685-53-5; 101711-78-8
• MDL号: MFCD00269687; MFCD00269688
• PubChem SID: 162035740; 24869569
• PubChem CID: 10966403

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4031994
• LogD (pH = 7.4): 2.4031994
• Log P: 2.4031994
• 摩尔折射率: 62.2478 cm^3
• 极化性: 24.473927 Å^3
• 极化表面积: 46.61 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: 42-44°C; 44-46 °C(lit.)
• 比旋光度: [α]20/D -102°, c = 1 in ethanol

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 99%
• 光学纯度: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C13H15NO3

详细说明

Sigma Aldrich - 459542

包装
1, 5, 25 g in glass bottle

Toronto Research Chemicals - B288705

Oxazolidinone derivative used in the preparation of anisomycin analogues as activators of the JNK/SAPK1 and p38/SAPK2 pathways.