3-bromooxolan-2-one

• ChemBase编号: 68807
• 分子式: C4H5BrO2
• 平均质量: 164.9853
• 单一同位素质量: 163.9472914
• SMILES: C1(=O)C(CCO1)Br
• Canonical SMILES: O=C1OCCC1Br
• InChI: InChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2
• InChIKey: LFJJGHGXHXXDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromooxolan-2-one
• IUPAC传统名: 3-bromooxolan-2-one
• 别名: 2-溴-4-羟丁酸-γ-内酯; α-溴-γ-丁内酯; α-溴-γ-丁内酮; 2-Bromo-4-hydroxybutyric acid γ-lactone; α-Bromo-γ-butyrolactone; 3-Bromo-4,5-dihydro-2(3H)-furanone; alpha-Bromo-gamma-butyrolactone; 3-Bromodihydro-2(3H)-furanone; 2-Bromo-4-hydroxybutyric Acid-γ-lactone; 3-Bromotetrahydrofuran-2-one; NSC 11726; NSC 56959; α-Bromo-γ-butyrolactone; alpha-Bromo-gamma-butyrolactone; 3-Bromodihydrofuran-2(3H)-one; 2-Bromo-4-butanolide

登记号

• CAS号: 5061-21-2
• EC号: 225-764-4
• MDL号: MFCD00005387
• Beilstein号: 107800
• PubChem SID: 24891884; 162034537
• PubChem CID: 95463

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.7457785
• LogD (pH = 7.4): 0.7457785
• Log P: 0.7457785
• 摩尔折射率: 27.7912 cm^3
• 极化性: 11.202383 Å^3
• 极化表面积: 26.3 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: Acetone; Chloroform; Ethyl Acetate; Methanol
• 外观: Pale Yellow Liquid
• 沸点: 137-139°C/6mm; 138 °C/6 mmHg(lit.); 138°C/6mm; 138°C at 6mm Hg
• 闪点: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.786; 1.786 g/mL at 25 °C(lit.); 1.994
• 折射率: 1.508; 1.5080; n20/D 1.508(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant/Keep Cold/Lachrymatory/Moisture Sensitive; Moisture Sensitive
• 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; 26-37
• TSCA收录: false; 是
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C4H5BrO2

详细说明

Sigma Aldrich - B59608

包装
25, 100 g in glass bottle

Toronto Research Chemicals - B682070

Lactams inhibit type Q arylesterase activity of human serum paraoxonase PON1.

参考文献

• Aldridge, W., et al.: Biochem. J., 53, 110 (1953)
• Antikainen, M., et al.: J. Clin. Invest., 98, 883 (1953)
• Aviram, M., et al.: J. Clin. Invest., 101, 1581 (1953)
• Biggadike, K., et al.: J. Med. Chem., 43, 19 (1953)