(4-Chloro-2-(methylthio)pyrimidin-5-yl)methanol

HCID 59419388

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1044145-59-6
標準SMILES: CSc1ncc(CO)c(Cl)n1
InChIKey: ADJUHOQFENGHSW-UHFFFAOYSA-N
分子式: C6H7ClN2OS
平均分子量: 190.65 g/mol
単同位体質量: 189.99676152

名称と識別子

優先名称: (4-Chloro-2-(methylthio)pyrimidin-5-yl)methanol
IUPAC: (4-chloro-2-methylsulfanylpyrimidin-5-yl)methanol
英語名: (4-CHLORO-2-METHYLSULFANYL-PYRIMIDIN-5-YL)-METHANOL
分子式: C6H7ClN2OS
分子量: 190.65

名称と別名

(4-Chloro-2-(methylthio)pyrimidin-5-yl)methanol[4-Chloro-2-(methylthio)pyrimidin-5-yl]methanolRefChem:402588836-268-81044145-59-6[4-Chloro-2-(methylsulfanyl)pyrimidin-5-yl]methanol(4-CHLORO-2-METHYLSULFANYL-PYRIMIDIN-5-YL)-METHANOLMFCD11858523(4-chloro-2-methylsulfanylpyrimidin-5-yl)methanol4-Chloro-5-(hydroxymethyl)-2-(methylthio)pyrimidineSCHEMBL1355444DTXSID10731939

名称をさらに表示

1042034-Chloro-2-(methylthio)-5-pyrimidinemethanol5-Pyrimidinemethanol, 4-chloro-2-(methylthio)-(4-CHLORO-2-METHYLSULFANYL-PYRIMIDIN-5-YL)-METHANOL ISO 9001：2015 REACH

ADJUHOQFENGHSW-UHFFFAOYSA-NAKOS016004510PB13454AS-50847SY023012DB-059134CS-00529824-Chloro-2-(methylthio)pyrimidine-5-methanol

データベース識別子

CAS: 1044145-59-6
PubChem CID: 59419388
DTXSID: DTXSID10731939
EC Number: 836-268-8

物性

構造計算による物性

XLogP: 1.1
極性表面積: 71.3 Å²
水素結合供与体数: 1
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: 127

物理化学的性質

沸点: 339.6 · 339.6±27.0 °C(Predicted)
比重(密度): 1.45 · 1.45
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 12.54 · 12.54±0.10(Predicted)

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, 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.