2,4-二氯-5-嘧啶甲酸乙酯

Ethyl 2,4-dichloropyrimidine-5-carboxylate

HCID 104020CAS 51940-64-8

子结构检索查找相似结构

基本信息

标准SMILES: CCOC(=O)c1cnc(Cl)nc1Cl
InChIKey: SRJBDGLSCPDXBL-UHFFFAOYSA-N
分子式: C7H6Cl2N2O2
平均分子量: 221.04 g/mol
单同位素质量: 219.98063279

名称与标识

首选名称: Ethyl 2,4-dichloropyrimidine-5-carboxylate
IUPAC: ethyl 2,4-dichloropyrimidine-5-carboxylate
中文名: 2,4-二氯-5-嘧啶甲酸乙酯
英文名: ethyl 2,4-dichloropyrimidine-5-carboxylate
分子式: C7H6Cl2N2O2
分子量: 221.04

名称与别名

51940-64-8Ethyl 2,4-dichloropyrimidine-5-carboxylateEINECS 257-531-85-pyrimidinecarboxylic acid, 2,4-dichloro-, ethyl esterDTXSID60199909RefChem:593468DTXCID70122400257-531-8ethyl 2,4-dichloro-5-pyrimidinecarboxylateMFCD09910281Ethyl 2,4-Dichloro-pyrimidine-5-carboxylate2,4-dichloro-pyrimidine-5-carboxylic acid ethyl ester

展开更多名称

阿伐那非杂质362,4-二氯嘧啶-5-羧酸酯2,4-二氯-5-嘧啶羧酸乙酯2,4-二氯嘧啶-5-甲酸乙酯2,4-二氯嘧啶-5-羧酸乙酯2,4-二氯-5-嘧啶甲酸乙酯2,4-二氯嘧啶-5-基甲酸乙酯乙基 2,4-二氯嘧啶-5-羧酸酯乙基 2,4-二氯嘧啶-5-甲酸基酯2,4-二氯-5-嘧啶甲酸乙酯 1G2,4-dichloropyriMidine-5-carboxylateEthyl 2,4-dic5-PyriMidinecar2,4-Dichloro-5-pyriMidine2,4-Dichloro-5-carbethoxypyrimidineEthyl 2,4-dichloropyrimidine-5-carboxylate 98%Ethyl 2,4-dichloro-5 pyrimidine carboxylic acid2,4-Dichloropyrimidine-5-carboxylic acid ethyl ester

2,4-Dichloro-5-ethoxycarbonylpyrimidineSCHEMBL4763102,4,-Dichloro-5-pyrimidinecarboxylic acid ethyl esterSCHEMBL29922173CS-D1610AKOS005259465AC-2943GS-6834

数据库标识

CAS: 51940-64-8
PubChem CID: 104020
DTXSID: DTXSID60199909
EC Number: 257-531-8
Nikkaji: J294.953I

性质

结构计算性质

XLogP: 2.3
极性表面积: 52.1 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 3
重原子: 13
形式电荷: 0
复杂度: 191

物理化学性质

熔点: 36 · 36-37℃
沸点: 145 °C/11mmHg · 145°C/11mmHg(lit.)
密度: 1.433 · 1.433
储存条件: 2 · Inert atmosphere,2-8°C
溶解度: Chloroform (Slightly), Methanol (Slightly)
形态: Powder
酸度系数(pKa): -4.47 · -4.47±0.29(Predicted)
颜色: White
水溶解性: Slightly soluble in water.
稳定性: Hygroscopic
InChI: InChI=1S/C7H6Cl2N2O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3
InChIKey: SRJBDGLSCPDXBL-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(C(OCC)=O)C(Cl)=N1

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

安全数据

海关编码: 2933599590

化学与工业

制备方法 · 1 条

生产方法以4-羟基-2-氧代嘧啶-5-甲酸乙酯为原料合成2,4-二氯-5-嘧啶甲酸乙酯的一般步骤：将5-羧基尿嘧啶（3.01g，16.34mmol）、POCl3（27mL）和N,N-二乙基苯胺（4.5mL）的混合物搅拌并回流2小时，直至5-羧基尿嘧啶完全消耗。将反应混合物冷却至室温后，缓慢倒入冰水（50mL）中，用乙醚（2×100mL）萃取。合并的醚层依次用饱和碳酸氢钠溶液和盐水洗涤。经无水硫酸钠干燥后，减压浓缩，得到目标产物2,4-二氯-5-嘧啶甲酸乙酯，为褐色液体，定量收率（3.6g）。LRMS（M+H+）m/z 221.0。参考文献：[1] Patent: US2009/198057, 2009, A1. Location in patent: Page/Page column 18[2] Patent: US2006/160817, 2006, A1. Location in patent: Page/Page column 83-84[3] Patent: US2009/264401, 2009, A1. Location in patent: Page/Page column 47[4] Patent: CN104650045, 2017, B. Location in patent: Paragraph 0058-0060[5] Patent: WO2011/19405, 2011, A1. Location in patent: Page/Page column 119

上下游产品信息

上游原料

2,4-二氧代六氢嘧啶-5-羧酸乙酯 5-尿嘧啶甲酸乙酯乙醇 2,4-二氯-5-嘧啶甲酰氯

试剂价格

H64788 · 5g: 2,4-二氯-5-嘧啶甲酸乙酯Ethyl 2,4-dichloropyrimidine-5-carboxylate, 98% — 5544元
E1154 · 1g: 2,4-二氯嘧啶-5-甲酸乙酯Ethyl 2,4-Dichloropyrimidine-5-carboxylate — 225元