5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one

HCID 3264666CAS 81560-06-7

基本情報

標準SMILES: CSc1ncc(Br)c(=O)n1C
InChIKey: RQCGQRXVWJCBGM-UHFFFAOYSA-N
分子式: C6H7BrN2OS
平均分子量: 235.1 g/mol

名称と識別子

優先名称: 5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one
IUPAC: 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one
英語名: 5-bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one
分子式: C6H7BrN2OS
分子量: 235.1

名称と別名

5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one81560-06-7MFCD009943555-bromo-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one4(3H)-Pyrimidinone, 5-bromo-3-methyl-2-(methylthio)-5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one5-bromo-3-methyl-2-methylsulfanyl-pyrimidin-4-oneSCHEMBL2070835RQCGQRXVWJCBGM-UHFFFAOYSA-NAS-94242SY333796DB-317475

名称をさらに表示

5-Bromo-3-methyl-2-(methylsulfanyl)pyrimidin-4(3H)-one

CS-0134631E81660F6187745-bromo-3-methyl-2-methylthio-4(3H)-pyrimidinone

データベース識別子

CAS: 81560-06-7
PubChem CID: 3264666
EC Number: 185-382-8

物性

構造計算による物性

XLogP: 1.3
極性表面積: 58 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: 11
形式電荷: 0
複雑度: 249

物理化学的性質

沸点: 280.2 · 280.2±50.0 °C(Predicted)
比重(密度): 1.69 · 1.69±0.1 g/cm3(Predicted)
酸解離定数(Pka): -0.27 · -0.27±0.70(Predicted)
InChI: InChI=1S/C6H7BrN2OS/c1-9-5(10)4(7)3-8-6(9)11-2/h3H,1-2H3
InChIKey: RQCGQRXVWJCBGM-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(Br)C(=O)N1C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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)

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