2-クロロピリミジン-5-カルボン酸メチル

Methyl 2-chloropyrimidine-5-carboxylate

HCID 12627752

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 287714-35-6
標準SMILES: COC(=O)c1cnc(Cl)nc1
InChIKey: VJOKXLBQCKCWLV-UHFFFAOYSA-N
分子式: C6H5ClN2O2
平均分子量: 172.57 g/mol
単同位体質量: 172.00395508

名称と識別子

優先名称: Methyl 2-chloropyrimidine-5-carboxylate
IUPAC: methyl 2-chloropyrimidine-5-carboxylate
現地名: 2-クロロピリミジン-5-カルボン酸メチル
英語名: Methyl 2-chloropyrimidine-5-carboxylate
分子式: C6H5ClN2O2
分子量: 172.57

名称と別名

methyl 2-chloropyrimidine-5-carboxylate287714-35-6DTXSID20504873RefChem:354209DTXCID10455683822-651-75-PYRIMIDINECARBOXYLIC ACID, 2-CHLORO-, METHYL ESTERMFCD086903302-CHLOROPYRIMIDINE-5-CARBOXYLIC ACID METHYL ESTERSCHEMBL63531VJOKXLBQCKCWLV-UHFFFAOYSA-NSBB088701

名称をさらに表示

2-クロロピリミジン-5-カルボン酸メチル2‐クロロピリミジン‐5‐カルボン酸メチルEOS-60344Methyl 2-chloropyriMidine...Methyl 2-chloropyrimidine-5- carboxylate, 95%2-chloro-pyrimidine-5-carboxylic acid methyl este2-chloro-5-pyrimidinecarboxylic acid methyl ester2-chloro-5-Pyrimidinecarboxylic acid methyl ester (9CI ACI)5-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester (9CI, ACI)

AKOS006283206CS-W018560PB17570methyl-2-chloropyrimidine-5-carboxylateDS-10574FM140563SY019433EN300-206582

データベース識別子

CAS: 287714-35-6
PubChem CID: 12627752
DTXSID: DTXSID20504873
EC Number: 822-651-7

物性

構造計算による物性

XLogP: 1
極性表面積: 52.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 146

物理化学的性質

融点: 76 °C · 76 °C
沸点: 304.3 ℃ · 304.3℃
比重(密度): 1.372 · 1.372
闪点: 138 ℃ · 138℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -3.14 · -3.14±0.22(Predicted)

化学的性質

化学的特性White to off-white powder

安全と法規制

GHS分類

GHS Classification · 4 件

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, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

安全データ

ridadr: UN2811
hs_code: 2933599590
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39

化学と産業

応用分野

使用Methyl 2-Chloropyrimidine-5-carboxylate could be useful the preparation of ACSS2 inhibitors, which are have anti-inflammatory and anti-depressant activity.