5-fluoro-N-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxamide

• ChemBase编号: 72611
• 分子式: C11H16FN3O3
• 平均质量: 257.2614432
• 单一同位素质量: 257.11756961
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C(=O)NCCCCCC)F
• Canonical SMILES: CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
• InChIKey: AOCCBINRVIKJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxamide
• IUPAC传统名: carmofur
• 别名: 1-Hexylcarbamoyl-5-fluorouracil; Carmofur; HCFUTM; 3,4-Dihydro-2,4-dioxo-5-fluoro-N-hexylpyrimidine-1(2H)-carboxamide; 5-Fluoro-1-(hexylcarbamoyl)uracil; HCFU; Carmofur

登记号

• CAS号: 61422-45-5
• MDL号: MFCD00866284
• PubChem SID: 162037536
• PubChem CID: 2577

理论计算性质

• Acid pKa: 6.98217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4220117
• LogD (pH = 7.4): 0.89033175
• Log P: 1.435927
• 摩尔折射率: 62.3871 cm^3
• 极化性: 23.535583 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; DMSO: >15 mg/mL
• 外观: white to off-white powder
• 熔点: 110-111°C

安全信息

• 保存条件: -20°C
• 保存注意事项: Irritant
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60-61-25
• 安全公开号: 45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H361
• GHS警示性声明: P281-P301 + P310
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Antimetabolites

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C11H16FN3O3

详细说明

Selleck Chemicals - S1289

Research Area: Cancer
Biological Activity:
Carmofur (INN) is a pyrimidine analogue used as an antineoplastic agent. It is a derivative of fluorouracil. Carmofur has also been used as adjuvant chemotherapy for curatively resected colorectal cancer patients. The drug is effective on patients with this cancer type, extending their survival. [1]References on Carmofur[1] http://en.wikipedia.org/wiki/Carmofur , ,

Sigma Aldrich - C1494

Biochem/physiol Actions
Carmofur is a derivative of fluorouracil, an antimetabolite used as an antineoplastic agent.

参考文献

• http://en.wikipedia.org/wiki/Carmofur