4,6-ジクロロ-2-(メチルチオ)-5-ニトロピリミジン

4,6-Dichloro-2-(methylthio)-5-nitropyrimidine

HCID 11345458

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1979-96-0
標準SMILES: CSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIKey: GHAWBARMICSLQS-UHFFFAOYSA-N
分子式: C5H3Cl2N3O2S
平均分子量: 240.07 g/mol
単同位体質量: 238.9323027

名称と識別子

優先名称: 4,6-Dichloro-2-(methylthio)-5-nitropyrimidine
IUPAC: 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine
現地名: 4,6-ジクロロ-2-(メチルチオ)-5-ニトロピリミジン
英語名: 4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine
分子式: C5H3Cl2N3O2S
分子量: 240.07

名称と別名

1979-96-04,6-Dichloro-2-(methylthio)-5-nitropyrimidineDTXSID60463051RefChem:285777DTXCID20413870816-777-14,6-dichloro-2-methylsulfanyl-5-nitro-pyrimidine4,6-dichloro-2-(methylsulfanyl)-5-nitropyrimidinePyrimidine, 4,6-dichloro-2-(methylthio)-5-nitro-4,6-dichloro-2-methylsulfanyl-5-nitropyrimidineMFCD023232084,6-dichloro-2-(methylthio)-5-nitro-pyrimidine

名称をさらに表示

4,6-ジクロロ-2-(メチルチオ)-5-ニトロピリミジン2-Methylthio-4,6-dichloro-5-nitro-pyriMidine4,6-Dichloro-2-(methylthio)-5-nitropyrimidine 98%4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine-34,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine ISO 9001：2015 REACH

4,6-dichloro-2-methylthio-5-nitropyrimidine2-methylthio-4,6-Dichloro-5-nitropyrimidineSCHEMBL1760875GHAWBARMICSLQS-UHFFFAOYSA-NSBB099199AKOS015851211CS-W005709GS-5792

データベース識別子

CAS: 1979-96-0
PubChem CID: 11345458
DTXSID: DTXSID60463051
EC Number: 816-777-1
Nikkaji: J1.819.092C

物性

構造計算による物性

XLogP: 2.8
極性表面積: 96.9 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 191

物理化学的性質

融点: 61 °C · 61 °C
沸点: 360.4 · 360.4±37.0 °C(Predicted)
比重(密度): 1.7 · 1.70±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -8.04 · -8.04±0.39(Predicted)
InChI: InChI=1S/C5H3Cl2N3O2S/c1-13-5-8-3(6)2(10(11)12)4(7)9-5/h1H3
InChIKey: GHAWBARMICSLQS-UHFFFAOYSA-N
SMILES: C1(SC)=NC(Cl)=C([N+]([O-])=O)C(Cl)=N1

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, 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 2 reports by companies from 2 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 (100%)

安全データ

hs_code: 2933599590

化学と産業

応用分野 · 1 件

使用4,6-Dichloro-2-(methylthio)-5-nitro-pyrimidine is a useful synthetic intermediate. It is used to prepare Cathepsin K inhibition SAR. It is also used to synthesize GS39783 (G797150) which is an allosteric positive modulator of GABAB receptors.