5-ニトロオキシンドール

5-Nitro-2-oxindole

HCID 230366CAS 20870-79-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1Cc2cc([N+](=O)[O-])ccc2N1
InChIKey: JQCGHRDKVZPCRO-UHFFFAOYSA-N
分子式: C8H6N2O3
平均分子量: 178.14 g/mol
単同位体質量: 178.03784205

名称と識別子

優先名称: 5-Nitro-2-oxindole
IUPAC: 5-nitro-1,3-dihydroindol-2-one
現地名: 5-ニトロオキシンドール
英語名: 5-Nitrooxindole
分子式: C8H6N2O3
分子量: 178.15

名称と別名

5-Nitro-2-oxindoleRefChem:537408628-016-95-Nitrooxindole20870-79-55-nitroindolin-2-one5-nitro-1,3-dihydro-2H-indol-2-one5-NITRO-2,3-DIHYDRO-1H-INDOL-2-ONEMFCD004569995-nitro-1,3-dihydroindol-2-one2H-Indol-2-one, 1,3-dihydro-5-nitro-5-NITRO-2-INDOLINONE

名称をさらに表示

5-ニトロオキシンドール5-ニトロ-2-オキシインドールB71139NSC 25199NSC 990665-Nitrooxidole5-Nitrooxindole 96%5-nitro-1H-indol-2-ol

5-Nitro-1,3-dihydroindole-2-one5-NitroindolinonNCIOpen2_002205SCHEMBL19954DTXSID50282253NSC25199STR08878NSC-25199

データベース識別子

CAS: 20870-79-5
PubChem CID: 230366
DTXSID: DTXSID50282253
EC Number: 628-016-9
Nikkaji: J753.795F

物性

構造計算による物性

XLogP: 1
極性表面積: 74.9 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 248

物理化学的性質

融点: 233 · 233-236 °C
沸点: 411.4 · 411.4±45.0 °C(Predicted)
比重(密度): 1.449 · 1.449±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 12.61 · 12.61±0.20(Predicted)
外見: solid
色: Beige
InChI: 1S/C8H6N2O3/c11-8-4-5-3-6(10(12)13)1-2-7(5)9-8/h1-3H,4H2,(H,9,11)
InChIKey: JQCGHRDKVZPCRO-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2NC(=O)Cc2c1
CAS データベース: 20870 · 20870-79-5(CAS DataBase Reference)

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, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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: 2933790090
risk_code: 36/37/38-43
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT 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Reactant for synthesis of 3-[4-(amino/methylsulfonyl)phenyl]methylene-indolin-2-one derivatives as novel COX-1/2 and 5-LOX inhibitorsReactant for preparation of Aurora kinase inhibitorsReactant for synthesis of 3-substituted 2-indolinone RET inhibitorsReactant for synthesis of 4-azachromeno[2,3-b]indol-11(6H)-ones and derivatives as analogs of ellipticineReactant for preparation of [18F]fluorobenzylidene-indolinone as possible tyrosine kinase inhibitor for PET tumor imagingReactant for preparation of 3-substituted indolin-2-ones as neuroprotective and toxic agents