3-bromo-2-oxopropanoic acid

• ChemBase编号: 92281
• 分子式: C3H3BrO3
• 平均质量: 166.95812
• 单一同位素质量: 165.92655596
• SMILES: BrCC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)CBr
• InChI: InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
• InChIKey: PRRZDZJYSJLDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-2-oxopropanoic acid
• IUPAC传统名: bromopyruvic acid
• 别名: 3-溴-2-氧代丙酸; 溴丙酮酸; 3-Bromo-2-oxopropanoic Acid; NSC 11731; NSC 62343; β-Bromopyruvic Acid; 3-Bromopyruvic acid; 3-Bromo-2-oxopropionic acid; 3-Bromo-2-oxopropanoic acid; Bromopyruvate; 3-Bromopyruvate; 3-BrPA; Bromopyruvic acid; Bromopyruvic acid

登记号

• CAS号: 1113-59-3
• EC号: 214-206-5
• MDL号: MFCD00002587
• Beilstein号: 1746786
• PubChem SID: 162078979; 24850104; 24854297
• PubChem CID: 70684
• CHEMBL: 177837
• Chemspider ID: 63850
• 维基百科标题: Bromopyruvic_acid

理论计算性质

• Acid pKa: 1.7912446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5205314
• LogD (pH = 7.4): -2.7371578
• Log P: 0.78871304
• 摩尔折射率: 25.7264 cm^3
• 极化性: 10.159609 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 75-80°C; 75-82°C; 77 - 82°C; 77-82 °C; 79-82 °C (hydrate)
• 疏水性(logP): -0.631

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Light Sensitive/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• RTECS编号: UZ0840000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34; R34
• 安全公开号: 26-36/37/39-45; S25 S36/37/39 S45
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥97.0% (T); 95%; 97%; 98%
• 线性分子式: BrCH2COCOOH

详细说明

Sigma Aldrich - 238341

Application
用于合成取代吡喃酮的底物。1
包装
5 g in glass bottle

Sigma Aldrich - 16490

General description
可能含微量二溴丙酮酸
Other Notes
半胱氨酸残基的亲和标记1,2；核酸与蛋白质的交联剂3
包装
10, 50, 500 g in glass bottle

Toronto Research Chemicals - B686930

Bromopyruvic Acid is a synthetic brominated derivative of pyruvic acid. Bromopyruvic Acid maybe a potential treatment for certain types of cancer as it has shown to be effective at eliminating aggressive liver tumors.

参考文献

• Ko Y.H. et al.: Cancer Lett., 173, 83 (2001)
• Geschwind J.F. et al.: Cancer Res., 62, 3209 (2001)
• Ko Y.H. et al.: J. Bioenerg. Biomembr., 44, 163 (2001)