4,6-二甲氧基嘧啶-2-羧酸

4,6-Dimethoxypyrimidine-2-carboxylic acid

HCID 4422483CAS 128276-50-6

子结构检索查找相似结构

基本信息

标准SMILES: COc1cc(OC)nc(C(=O)O)n1
InChIKey: PRXXMEMJCXTHTP-UHFFFAOYSA-N
分子式: C7H8N2O4
平均分子量: 184.15 g/mol
单同位素质量: 184.04840674

名称与标识

首选名称: 4,6-Dimethoxypyrimidine-2-carboxylic acid
IUPAC: 4,6-dimethoxypyrimidine-2-carboxylic acid
中文名: 4,6-二甲氧基嘧啶-2-羧酸
英文名: 4,6-Dimethoxypyrimidine-2-carboxylicacid
分子式: C7H8N2O4
分子量: 184.15

名称与别名

4,6-dimethoxypyrimidine-2-carboxylic acid128276-50-6DTXSID80403131RefChem:285891DTXCID80353985672-872-62-Pyrimidinecarboxylic acid, 4,6-dimethoxy-4,6-DIMETHOXYPYRIMIDINE-2-CARBOXYLICACID4,6-Dimethoxypyrimidine-2yl-carboxylic acidMFCD03645365Peakdale1_002678SCHEMBL3405403

展开更多名称

4,6-二甲氧基-2-嘧啶甲酸4,6-二甲氧基嘧啶-2-羧酸4,6-二甲氧基嘧啶-2-羧酸 1G英文名称:4,6-DIMETHOXYPYRIMIDINE-2-CARBOXYLICACID2-Carboxy-4,6-dimethoxypyrimidine4,6-Dimethoxypyrimidine-2-carboxylic 4,6-DIMETHOXYPYRIMIDINE-2YL-CARBOXYLICACID4,6-Dimethoxypyrimidine-2-carboxylic acid 95+%4,6-DIMETHOXYPYRIMIDINE-2-CARBOXYLICACID ISO 9001：2015 REACH

HMS525J1646-Dimethoxypyrimidine-2-carboxylic acidPRXXMEMJCXTHTP-PRXXMEMJCXTHTP-UHFFFAOYSA-NSTR09587SBB090121AKOS006227821AC-9447

数据库标识

CAS: 128276-50-6
PubChem CID: 4422483
DTXSID: DTXSID80403131
EC Number: 672-872-6

性质

结构计算性质

XLogP: 0.7
极性表面积: 81.5 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 3
重原子: 13
形式电荷: 0
复杂度: 175

物理化学性质

熔点: 156 · 156~158℃
沸点: 426.2 · 426.2±48.0 °C(Predicted)
密度: 1.349 · 1.349±0.06 g/cm3(Predicted)
储存条件: 2 · 2-8°C
酸度系数(pKa): 2.84 · 2.84±0.10(Predicted)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.