1,3-oxazolidin-2-one

• ChemBase编号: 110985
• 分子式: C3H5NO2
• 平均质量: 87.0773
• 单一同位素质量: 87.03202841
• SMILES: O=C1NCCO1
• Canonical SMILES: O=C1NCCO1
• InChI: InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
• InChIKey: IZXIZTKNFFYFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-oxazolidin-2-one
• IUPAC传统名: oxazolidinone
• 别名: 2-噁唑烷酮; 恶唑烷-2-酮; 1,3-Oxazolidin-2-one; 2-Oxo-1,3-oxazolidine; 2-Oxotetrahydro-1,3-oxazole; NSC 35382; NSC 38240; 2-Oxazolidinone; 2-Oxazolidinone; oxazolidin-2-one; 2-Oxazolidone; 2-Oxazolidinone; 2-OXAZOLIDONE

登记号

• CAS号: 497-25-6
• EC号: 207-840-9
• MDL号: MFCD00005268
• Beilstein号: 106251
• PubChem SID: 24886882; 24898070; 162103062
• PubChem CID: 73949
• Chemspider ID: 66579
• KEGG ID: C06695
• 维基百科标题: 2-Oxazolidone

理论计算性质

• Acid pKa: 12.993693
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.35884607
• LogD (pH = 7.4): -0.35884705
• Log P: -0.35884607
• 摩尔折射率: 19.0172 cm^3
• 极化性: 7.540291 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Solid; White Solid
• 熔点: 82-86°C; 83-87 °C(lit.); 84-89°C; 86–89 °C; 86-91 °C
• 沸点: 220 °C at 48 torr; 220 °C/48 mmHg(lit.); 220°C/48mm

安全信息

• 保存条件: Refrigerator
• RTECS编号: RQ2450000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36-43
• 安全公开号: 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317-H319
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥99.0% (GC); 97%; 98%; 99%
• 级别: puriss.
• Empirical Formula (Hill Notation): C3H5NO2

详细说明

MP Biomedicals - 05217323

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O9409

包装
25, 100 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - O846535

An oxazole derivative used as an antibiotic. It is also used in the preparation of compounds with antitumor activity. A metabolite of Furazolidone (F864100).

参考文献

• Miyahara, M. et al.: CHem. Pharmac. Bull., 29, 2366 (1981)
• Hunder, G. et al.: Arch. Toxicol., 61, 161 (1981)
• Roloff, T. et al.: Med. Monat. Pharrm., 22, 370 (1981)
• Has been used as an ethanolamine equivalent, e.g. in reaction with succinic anhydride to give 1-(2-hydroxyethyl)succinimide: Tetrahedron, 44, 261 (1988). Also behaves as an aziridine equivalent as in the conversion of thiophenols or amines to their aminoethyl derivatives: J. Org. Chem., 57, 6257 (1992).