1-[2-(メチルスルファニル)-4-ピリミジニル]-1-エタノン

1-[2-(Methylsulfanyl)pyrimidin-4-yl]ethan-1-one

HCID 11658348

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 496863-48-0
標準SMILES: CSc1nccc(C(C)=O)n1
InChIKey: WXQMROLQWGTVBM-UHFFFAOYSA-N
分子式: C7H8N2OS
平均分子量: 168.22 g/mol
単同位体質量: 168.03573406

名称と識別子

優先名称: 1-[2-(Methylsulfanyl)pyrimidin-4-yl]ethan-1-one
IUPAC: 1-(2-methylsulfanylpyrimidin-4-yl)ethanone
現地名: 1-[2-(メチルスルファニル)-4-ピリミジニル]-1-エタノン
英語名: Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)
分子式: C7H8N2OS
分子量: 168.22

名称と別名

1-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one1-(2-(methylsulfanyl)pyrimidin-4-yl)ethan-1-oneRefChem:421292889-768-3496863-48-01-(2-(methylthio)pyrimidin-4-yl)ethanone1-(2-methylsulfanylpyrimidin-4-yl)ethanone1-[2-(METHYLSULFANYL)-4-PYRIMIDINYL]-1-ETHANONEMFCD09263472Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)4-acetyl-2-methylthiopyrimidine1-(2-(Methylthio)pyrimidin-4-yl)ethan-1-one

名称をさらに表示

1-[2-(メチルスルファニル)-4-ピリミジニル]-1-エタノン4-Acetyl-2-(methylsulphanyl)pyrimidine1-[2-(Methylthio)-4-pyrimidinyl]ethanone1-[2-(Methylsulfanyl)pyriMidin-4-yl]-1-ethanone

1-(2-Methylsulfanyl-pyrimidin-4-yl)-ethanone1-[2-(methylthio)pyrimidin-4-yl]ethanoneEthanone, 1-[2-(methylthio)-4-pyrimidinyl]-4-Acetyl-2-(methylthio)pyrimidineSCHEMBL750794DTXSID10470134WXQMROLQWGTVBM-UHFFFAOYSA-NSBB069033

データベース識別子

CAS: 496863-48-0
PubChem CID: 11658348
DTXSID: DTXSID10470134
EC Number: 889-768-3

物性

構造計算による物性

XLogP: 1.1
極性表面積: 68.2 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: 151

物理化学的性質

沸点: 301 ℃ · 301℃
比重(密度): 1.23 · 1.23
闪点: 136 ℃ · 136℃
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): -1.05 · -1.05±0.20(Predicted)
InChI: InChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
InChIKey: WXQMROLQWGTVBM-UHFFFAOYSA-N
SMILES: C(=O)(C1C=CN=C(SC)N=1)C

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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+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)

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

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2933599590
hazard_class: IRRITANT

化学と産業

上流・下流製品情報

上流原料

ピナコリン N,N-ジメチルホルムアミドジメチルアセタール Carbamimidothioic acid ヨードメタンナトリウムメトキシドメタノール

サプライヤー51 社

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

化合物ノート

読み込み中…