2,4-ジクロロ-5-メトキシピリミジン

2,4-Dichloro-5-methoxypyrimidine

HCID 601401CAS 19646-07-2

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cnc(Cl)nc1Cl
InChIKey: ZTHHRSBDBPCCMZ-UHFFFAOYSA-N
分子式: C5H4Cl2N2O
平均分子量: 179 g/mol
単同位体質量: 177.9700681

名称と識別子

優先名称: 2,4-Dichloro-5-methoxypyrimidine
IUPAC: 2,4-dichloro-5-methoxypyrimidine
現地名: 2,4-ジクロロ-5-メトキシピリミジン
英語名: 2,4-Dichloro-5-methoxypyrimidine
分子式: C5H4Cl2N2O
分子量: 179

名称と別名

2,4-Dichloro-5-methoxypyrimidine19646-07-2DTXSID00345044RefChem:82338DTXCID50296118628-558-6ZTHHRSBDBPCCMZ-UHFFFAOYSA-N2,4-Dichloro-5-methoxy-pyrimidineMFCD02685670Pyrimidine, 2,4-dichloro-5-methoxy-5-METHOXY-2,4-DICHLOROPYRIMIDINE5-METHOXY-2,4-DICHLORO PYRIMIDINE

名称をさらに表示

2,4-ジクロロ-5-メトキシピリミジン5-メトキシ-2,4-ジクロロピリミジンSPECS AO-324/25087002Acrylamide Impurity 23oro-5-methoxypyrimidine4-Dichloro-5-Methoxy pyriMidine2,4-Dichloro-5-methoxpyrimidine2,4-AICHLORO-5-METHOXY PYRIMIDINE2,4- twochloro -5-MethoxypyriMidine2,4-Dichloro-5-methoxypyrimidine>

SCHEMBL145005SCHEMBL295568502,4 dichloro-5-methoxypyrimidine2,4-Dichloro-5-methoxy-pyrimidin2,6-dichloro-5-methoxy pyrimidineSBB089497AKOS005256731AB12653

データベース識別子

CAS: 19646-07-2
PubChem CID: 601401
DTXSID: DTXSID00345044
EC Number: 628-558-6
Nikkaji: J526.225I

物性

構造計算による物性

XLogP: 2.1
極性表面積: 35 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 114

物理化学的性質

融点: 66 · 66-70 °C
沸点: 259.9 · 259.9±20.0 °C(Predicted)
比重(密度): 1.446 · 1.446±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): -2.67 · -2.67±0.29(Predicted)
色: White to Almost white
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C5H4Cl2N2O/c1-10-3-2-8-5(7)9-4(3)6/h2H,1H3
InChIKey: ZTHHRSBDBPCCMZ-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(OC)C(Cl)=N1
CAS データベース: 19646 · 19646-07-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Skin Irrit. 2 (97.6%)；Eye Dam. 1 (95.2%)；STOT SE 3 (95.2%)

安全データ

wgk: 3
hs_code: 29335990
risk_code: 22-37/38-41
hazard_code: Xi,C,Xn
hazard_note: Harmful
safety_code: 26-39
hazard_class: IRRITANT, CORROSIVE
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2,4-Dichloro-5-methoxypyrimidine can be used for preparation of heteroarylpiperazine derivatives for use in treatment of Alzheimer's disease.

上流・下流製品情報

上流原料

5-メトキシ-2,4(1H,3H)-ピリミジンジオン塩化ホスホリル尿素ナトリウムメトキシド N,N-ジメチルアニリンジエチルエーテル (無水)ベンゼンメトキシ酢酸メチルメタノールキシリジン (混合物)ぎ酸メチルリグロイン

下流製品

(2-Chloro-5-Methoxy-pyriMidin-4-yl)-Methyl-aMine Pyrimidine, 2-chloro-4,5-dimethyl- (9CI)

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