2-(メチルチオ)-4-メチルピリミジン

4-Methyl-2-(methylsulfanyl)pyrimidine

HCID 821261

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 14001-63-9
標準SMILES: CSc1nccc(C)n1
InChIKey: UCERVHYBSTYCQS-UHFFFAOYSA-N
分子式: C6H8N2S
平均分子量: 140.21 g/mol
単同位体質量: 140.04081926

名称と識別子

優先名称: 4-Methyl-2-(methylsulfanyl)pyrimidine
IUPAC: 4-methyl-2-methylsulfanylpyrimidine
現地名: 2-(メチルチオ)-4-メチルピリミジン
英語名: 4-Methyl-2-(methylsulfanyl)pyrimidine
分子式: C6H8N2S
分子量: 140.21

名称と別名

14001-63-94-Methyl-2-(methylthio)pyrimidine4-METHYL-2-(METHYLSULFANYL)PYRIMIDINEDTXSID50356302RefChem:525074DTXCID20307361604-169-74-Methyl-2(methylsulfanyl)pyrimidinepyrimidine, 4-methyl-2-(methylthio)-4-methyl-2-methylsulfanylpyrimidineMFCD000232424-methyl-2-methylsulfanyl-pyrimidine

名称をさらに表示

2-(メチルチオ)-4-メチルピリミジン4-メチル-2-(メチルチオ)ピリミジン4-メチル-2-(メチルスルファニル)ピリミジンSPECS AR-527/429795484-Methyl-2-Thiomethyl Pyrimidine4-Methyl-2-(Methylthio)pyriMidine 97%4-Methyl-2-(methylthio)pyrimidine ,97%Pyrimidine, 4-methyl-2-(methylthio)- (6CI, 8CI, 9CI)

4-Methyl-2-(methylsulphanyl)pyrimidineSCHEMBL1484394-methyl-2-methylthiopyrimidinemethyl 4-methyl-2-pyrimidinyl sulfideAKOS005070860SY0649526Y-06052-methylthio-4-methylpyrimidine

データベース識別子

CAS: 14001-63-9
PubChem CID: 821261
DTXSID: DTXSID50356302
EC Number: 604-169-7
Nikkaji: J148.003K

物性

構造計算による物性

XLogP: 1.4
極性表面積: 51.1 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: 9
形式電荷: 0
複雑度: 87.1

物理化学的性質

沸点: 78 · 78-80°/1mm
比重(密度): 1.007 g/mL · 1.007 g/mL at 25 °C
屈折率: 20 · n20/D 1.572
闪点: 220 °F · 220 °F
貯蔵温度: 2 · 2-8°C
外見: liquid
酸解離定数(Pka): 1.35 · 1.35±0.20(Predicted)
色: Dark brown
InChI: InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3
InChIKey: UCERVHYBSTYCQS-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(C)=N1

化学的性質

化学的特性Colorless to yellow to red liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]

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 44 reports by companies from 4 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 (90.9%)

安全データ

wgk: 3
hs_code: 29335990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用4-Methyl-2-(methylthio)pyrimidine is used as a reagent to prepare pyrazolopyrimidines and pyrazolotriazines, both of which display potent activity against herpes viruses. 4-Methyl-2-(methylthio)pyrimidine is also used as a starting material to synthesize 4-substituted-2-aminopyrimidines (e.g. 2-amino-4-ethylpyridine [A609500]), novel c-Jun N-terminal kinase (JNK) inhibitors.