ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 8390
• 分子式: C8H9ClN2O2S
• 平均质量: 232.68726
• 单一同位素质量: 232.00732622
• SMILES: c1(cnc(nc1Cl)SC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)SC
• InChI: InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3
• InChIKey: SNNHLSHDDGJVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: 4-氯-2-甲硫基嘧啶-5-羧酸乙酯; 4-Chloro-5-(ethoxycarbonyl)-2-(methylthio)pyrimidine; Ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate 98%; Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate; 2-Methylthio-4-chloro-5-ethoxycarbonylpyrimidine; 4-Chloro-2-(methylthio)-5-pyrimidinecarboxylic Acid Ethyl Ester; 4-Chloro-2-methane-sulfanylpyrimidine-5-carboxylic Acid Ethyl Ester; NSC 123534; Ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate; Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate; Ethyl 4-chloro-2-methylthiopyrimidine-5-carboxylate

登记号

• CAS号: 5909-24-0
• EC号: 227-619-0
• MDL号: MFCD00006085
• PubChem SID: 24848754; 160971697
• PubChem CID: 80008

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5412426
• LogD (pH = 7.4): 2.5412455
• Log P: 2.5412455
• 摩尔折射率: 58.0672 cm^3
• 极化性: 21.775055 Å^3
• 极化表面积: 52.08 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

• 溶解度: Chloroform
• 外观: Off-White Solid
• 熔点: 59-61°C; 60-63 °C(lit.); 60-63°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT, KEEP COLD, STENCH; Irritant/Stench/Keep Cold
• 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
• TSCA收录: false
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9ClN2O2S

详细说明

Sigma Aldrich - 145963

包装
5, 25, 100 g in glass bottle

Toronto Research Chemicals - E902000

A pyrimidine derivative as inhibitor of Streptococcus faecium, Lactobacillus casei, and Pediococcus cerevisiae.

参考文献

• Coats, E.A., et al.: Eur. J. Med. Chem., 14, 261 (1979)