1-フェニルインドリン-2,3-ジオン

1-Phenylisatin

HCID 12884

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 723-89-7
標準SMILES: O=C1C(=O)N(c2ccccc2)c2ccccc21
InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
分子式: C14H9NO2
平均分子量: 223.23 g/mol
単同位体質量: 223.06332853

名称と識別子

優先名称: 1-Phenylisatin
IUPAC: 1-phenylindole-2,3-dione
現地名: 1-フェニルインドリン-2,3-ジオン
英語名: 1-Phenylisatin
分子式: C14H9NO2
分子量: 223.23

名称と別名

1-Phenylisatin723-89-71-phenylindole-2,3-dione1H-Indole-2,3-dione, 1-phenyl-DTXSID20222626RefChem:435721DTXCID50145117624-596-21-Phenylindoline-2,3-dione1-Phenyl-1H-indole-2,3-dioneN-Phenylisatin1-phenyl-2,3-dihydro-1H-indole-2,3-dione

名称をさらに表示

1-フェニルインドリン-2,3-ジオン1-フェニルイサチン1-フェニル-2,3-ジヒドロ-1H-インドール-2,3-ジオン1-フェニル-1H-インドール-2,3-ジオン1-フェニル-2,3-インドリンジオン1-フェニルインドール-2,3-ジオン1-PHENYLSATIN1-Phenylisatine1-Phenylisatin,98%1-Phenylisatin >1-phenyl-indole-3-dione

1-Phenyl-indole-2,3-dioneMFCD00082681INDOLE-2,3-DIONE, 1-PHENYL-Phenyl IsatinN-phenyl isatinNSC 100013BRN 01645311-Phenyl-2,3-indolinedione

データベース識別子

CAS: 723-89-7
PubChem CID: 12884
DTXSID: DTXSID20222626
ChEMBL: CHEMBL117447
EC Number: 624-596-2
Nikkaji: J64.785C

物性

構造計算による物性

XLogP: 2.1
極性表面積: 37.4 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 17
形式電荷: 0
複雑度: 333

物理化学的性質

融点: 138 · 138-140 °C (lit.)
沸点: 388.8 · 388.8±25.0 °C(Predicted)
比重(密度): 1.338 · 1.338±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): -7.03 · -7.03±0.20(Predicted)
色: Light yellow to Brown
水溶解度: 水に不溶。
BRN: 164531 · 164531
InChI: InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H
InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C2=C(C=CC=C2)C(=O)C1=O
CAS データベース: 723 · 723-89-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (95%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (95%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (95%)；Acute Tox. 3 (95%)；Acute Tox. 3 (95%)

安全データ

wgk: 3
rtecs: NL7984000
hs_code: 29337900
risk_code: 23/24/25
hazard_code: T
safety_code: 27-28-36/37/39-45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用1-Phenylisatin is a reactant for preparation of indolin-2,3-dione Schiff bases as potential antimycobacterial agents, antipyretic agents, antiproliferative agents, phenylacetamides as anticonvulsant agents and selective Galanin GAL3 receptor antagonists.

一般的な説明1-Phenylisatin is an isatin. It is a potential anticancer, anti-HIV drug. Its binding interaction with a model transport protein bovine serum albumin (BSA) has been investigated using fluorescence spectroscopic technique. Interactions between human adult hemoglobin (Hb) and 1-phenylisatin has been investigated by steady state and time-resolved fluorescence along with circular dichroism (CD) spectroscopic, FTIR and anisotropy.