1,1'-チオカルボニルジ-2(1H)-ピリドン

1,1'-Thiocarbonyldi-2(1H)-pyridone

HCID 853162CAS 102368-13-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1ccccn1C(=S)n1ccccc1=O
InChIKey: KXMMNJQMGILZDB-UHFFFAOYSA-N
分子式: C11H8N2O2S
平均分子量: 232.26 g/mol
単同位体質量: 232.0306485

名称と識別子

優先名称: 1,1'-Thiocarbonyldi-2(1H)-pyridone
IUPAC: 1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
現地名: 1,1'-チオカルボニルジ-2(1H)-ピリドン
英語名: 1,1'-Thiocarbonyldi-2(1H)-pyridone
分子式: C11H8N2O2S
分子量: 232.26

名称と別名

102368-13-81,1'-Thiocarbonyldi-2(1H)-pyridoneDTXSID80357403RefChem:212460DTXCID50308462629-138-51,1'-Thiocarbonylbis(pyridin-2(1H)-one)2(1H)-Pyridinone, 1,1'-carbonothioylbis-1-(2-oxopyridine-1-carbothioyl)pyridin-2-oneMFCD000752381,1'-thiocarbonyldipyridin-2(1H)-oneSCHEMBL558876

名称をさらに表示

1,1'-チオカルボニルジ-2(1H)-ピリドン1,1′-チオカルボニルジ-2(1H)-ピリドンN,N’-thiocarbonyldipyridone1,1'-Thiocarbonyldi-2(1H)-pyriThiocarbonyldi[2(1H)-pyridone]1,1'-THIOCARBONYLDI-2(1H)-PYRIDON1,1'-Carbonothioylbis[2(1H)-pyridinone1,1'-Thiocarbonyl-di-pyridin-2(1H)-one1,1′-Thiocarbonyldi-2(1H)-pyridone,97%

1,1'-thiocarbonyldi-2-pyridoneKXMMNJQMGILZDB-UHFFFAOYSA-N1,1'-thiocarbonyldi-2(2h)-pyridone1,1'-Thiocarbonyldi-2,2'-pyridone1,1'-thiocarbonyldi-2-(1H)pyridoneAKOS0158988041,1'-thiocarbonyldi-2 (1h)-pyridone1,1'-thiocarbonyldi-2-(1h)-pyridone

データベース識別子

CAS: 102368-13-8
PubChem CID: 853162
DTXSID: DTXSID80357403
EC Number: 629-138-5

物性

構造計算による物性

XLogP: 1.2
極性表面積: 72.7 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: 0
重原子数: 16
形式電荷: 0
複雑度: 432

物理化学的性質

融点: 163 · 163-166 °C(lit.)
沸点: 385.2 · 385.2±25.0 °C(Predicted)
比重(密度): 1.485 · 1.485
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
外見: powder to crystal
酸解離定数(Pka): -1.7 · -1.70±0.23(Predicted)
色: Light yellow to Brown
InChI: InChI=1S/C11H8N2O2S/c14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15/h1-8H
InChIKey: KXMMNJQMGILZDB-UHFFFAOYSA-N
SMILES: C(N1C(=O)C=CC=C1)(N1C(=O)C=CC=C1)=S

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933.79.8500
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用1,1'-Thiocarbonyldi-2(1H)-pyridone is used in the preparation of thio-analogs of thioureas, sulforaphane and 2-furan-2-yl-3-hydroxy-6-isothiocyanato-chromen-4-one. It is involved in the preparation of norbiotinamine and its reactive derivatives such as isothiocyanates.