ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 100260
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: N1C(c2ccc(cc2)F)C(=C(NC1=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O3/c1-3-20-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,19)
• InChIKey: QGHWHUHDQUDRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• 别名: 4-(4-氟苯基)-6-甲基-2-(1H,3H)-嘧啶酮-5-羧酸乙酯; 4-(4-氟苯基)-1,2,3,4-四氢-6-甲基-2-氧代-5-嘧啶羧酸乙酯; 3,4-Dihydro-5-(ethoxycarbonyl)-4-(4-fluorophenyl)-6-methylpyrimidin-2(1H)-one; Ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; Ethyl 4-(4-fluorophenyl)-6-methyl-2-(1H,3H)-pyrimidone-5-carboxylate; Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate

登记号

• CAS号: 5937-24-6
• MDL号: MFCD00500223
• PubChem SID: 162105327; 24882394
• PubChem CID: 650029

理论计算性质

• Acid pKa: 12.35076
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3830042
• LogD (pH = 7.4): 1.383
• Log P: 1.3830043
• 摩尔折射率: 71.6503 cm^3
• 极化性: 26.934887 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 181-185 °C(lit.)

安全信息

• 保存注意事项: Toxic
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C14H15FN2O3

详细说明

Sigma Aldrich - 631183

包装
5 g in glass bottle