5-chloro-4-hydroxy-1,2-dihydropyridin-2-one

• ChemBase编号: 73288
• 分子式: C5H4ClNO2
• 平均质量: 145.54376
• 单一同位素质量: 144.99305605
• SMILES: c1(c[nH]c(=O)cc1O)Cl
• Canonical SMILES: Clc1c[nH]c(=O)cc1O
• InChI: InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)
• InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-hydroxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-4-hydroxy-1H-pyridin-2-one
• 别名: Gimeracil; 5-Chloro-4-hydroxy-2(1H)-pyridinone; 5-Chloro-2,4-dihydroxypyridine; 5-Chloro-4-hydroxy-2-pyridone; Gimestat; CDHP

登记号

• CAS号: 103766-25-2
• PubChem SID: 162038208
• PubChem CID: 54679224

理论计算性质

• Acid pKa: 7.2872534
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.11941796
• LogD (pH = 7.4): -0.23483197
• Log P: 0.12644477
• 摩尔折射率: 34.6538 cm^3
• 极化性: 12.52522 Å^3
• 极化表面积: 49.33 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: DMSO
• 外观: Off-White Solid
• 熔点: >270°C (dec.)

安全信息

• 保存条件: -20°C; Refrigerator

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S2055

Research Area: Metabolic Disease
Biological Activity:

Toronto Research Chemicals - G378000

Gimeracil is an antitumor agent. Gimeracil is a potent inhibitor of dihydropyrimidine dehydrogenase (DPD).

参考文献

• Shirasaka, T., et al.: Cancer Res., 56, 2602 (1996)
• Patt, Y., et al.: J. Clin. Oncol., 22, 271 (1996)
• Shirao, K., et al.: Cancer, 100, 2355 (1996)
• Kelly, H., et al.: J. Clin. Oncol., 23, 4553(1996)