4,6-ジメトキシピリミジン-2-カルボン酸エチル

Ethyl 4,6-dimethoxypyrimidine-2-carboxylate

HCID 4449183CAS 128276-49-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1nc(OC)cc(OC)n1
InChIKey: ODMOQVSDVCHMLF-UHFFFAOYSA-N
分子式: C9H12N2O4
平均分子量: 212.2 g/mol
単同位体質量: 212.07970687

名称と識別子

優先名称: Ethyl 4,6-dimethoxypyrimidine-2-carboxylate
IUPAC: ethyl 4,6-dimethoxypyrimidine-2-carboxylate
現地名: 4,6-ジメトキシピリミジン-2-カルボン酸エチル
英語名: Ethyl 4,6-dimethoxypyrimidine-2-carboxylate
分子式: C9H12N2O4
分子量: 212.2

名称と別名

ethyl 4,6-dimethoxypyrimidine-2-carboxylate128276-49-3DTXSID20403413RefChem:343609DTXCID50354267812-483-2MFCD036453664,6-Dimethoxypyrimidine-2-carboxylic acidethyl ester2-ethoxycarbonyl-4,6-dimethoxypyrimidinePeakdale1_002680SCHEMBL577793HMS525J18

名称をさらに表示

4,6-ジメトキシピリミジン-2-カルボン酸エチルEthyl 4,6-dimethoxypyrimidine-2-carboxylate 95+%2-Pyrimidinecarboxylic acid, 4,6-dimethoxy-, ethyl esterMethyl 4-Methoxy-6-(MethoxyMethyl)pyriMidine-2-carboxylateEthyl 4,6-dimethoxypyrimidine-2-carboxylate ISO 9001：2015 REACH

ODMOQVSDVCHMLF-UHFFFAOYSA-NSBB094626AKOS015892553PS-7988SB57911SY516813ethyl4,6-dimethoxypyrimidine-2-carboxylateDB-351531

データベース識別子

CAS: 128276-49-3
PubChem CID: 4449183
DTXSID: DTXSID20403413
EC Number: 812-483-2
Nikkaji: J1.038.970D

物性

構造計算による物性

XLogP: 1.4
極性表面積: 70.5 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 5
重原子数: 15
形式電荷: 0
複雑度: 200

物理化学的性質

融点: 54 · 54-55 °C(Solv: hexane (110-54-3))
沸点: 351.7 · 351.7±45.0 °C(Predicted)
比重(密度): 1.19 · 1.190±0.06 g/cm3(Predicted)
外見: solid
酸解離定数(Pka): -1.29 · -1.29±0.30(Predicted)
色: Light yellow

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.