1H-イミダゾ[4,5-C]キノリノン,2クロロ-1(2メチルプロピル)

4-chloro-1-isobutyl-1H-imidazo[4,5-c]quinoline

HCID 383961

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 99010-64-7
標準SMILES: CC(C)Cn1cnc2c(Cl)nc3ccccc3c21
InChIKey: RRCWSLBKLVBFQD-UHFFFAOYSA-N
分子式: C14H14ClN3
平均分子量: 259.73 g/mol
単同位体質量: 259.08762513

名称と識別子

優先名称: 4-chloro-1-isobutyl-1H-imidazo[4,5-c]quinoline
IUPAC: 4-chloro-1-(2-methylpropyl)imidazo[4,5-c]quinoline
現地名: 1H-イミダゾ[4,5-C]キノリノン,2クロロ-1(2メチルプロピル)
英語名: 4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline
分子式: C14H14ClN3
分子量: 259.73

名称と別名

99010-64-74-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline4-Chloro-1-isobutyl-1H-imidazo[4,5-c]quinolineChlorodeaminoimiquimodNJ5E4GY4NYNSC-6729654-chloro-1-isobutyl-1H-imidazo(4,5-c)quinolineUNII-NJ5E4GY4NYChlorodeaminoimiquimod [USP]4-chloro-1-(2-methylpropyl)-1h-imidazo(4,5-c)quinolineDTXSID503276331H-Imidazo(4,5-C)quinoline, 4-chloro-1-(2-methylpropyl)-

名称をさらに表示

1H-イミダゾ[4,5-C]キノリノン,2クロロ-1(2メチルプロピル)4-クロロ-1-(2-メチルプロピル)-1H-イミダゾ[4,5-C]キノリンIMiquiMod Related CoMpound Ccas 99010-64-7Imiquimod USP RC CImiquimod Impurity-CDesaMino ChloroiMiquiMod1H-Imidazo[4,5-c]quinoline,Imiquimod USP Related Compound CImiquimod USP related Substance C4-Chloro-1-isobutyl-1H-imidazo[4,5-1H-IMIDAZO[4,5-C]QUINOLINE, 4-CHLORO-1-(

CHLORODEAMINOIMIQUIMOD [USP IMPURITY]Chlorodeaminoimiquimod (USP)CHLORODEAMINOIMIQUIMOD (USP IMPURITY)1H-IMIDAZO[4,5-C]QUINOLINE, 4-CHLORO-1-(2-METHYLPROPYL)-RefChem:98300DTXCID20278744619-386-2939-507-5

データベース識別子

CAS: 99010-64-7
PubChem CID: 383961
DTXSID: DTXSID50327633
ChEMBL: CHEMBL192111
UNII: NJ5E4GY4NY
EC Number: 619-386-2、939-507-5

物性

構造計算による物性

XLogP: 3.9
極性表面積: 30.7 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: 2
重原子数: 18
形式電荷: 0
複雑度: 297

物理化学的性質

融点: 139 · 139-140 °C(Solv: isopropanol (67-63-0))
沸点: 427.5 · 427.5±48.0 °C(Predicted)
比重(密度): 1.29 · 1.29±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルム（少量）、メタノール（少量）
外見: 個体
酸解離定数(Pka): 3.15 · 3.15±0.30(Predicted)
色: ホワイトからオフホワイト
主な用途: 医薬品
InChI: InChI=1S/C14H14ClN3/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3
InChIKey: RRCWSLBKLVBFQD-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C2N(CC(C)C)C=NC=2C=1Cl
CAS データベース: 99010 · 99010-64-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 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, 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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Not Classified

危険有害性情報

Regulatory InformationStatus: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26365

Hazard Classes and Categories · 2 件

Acute Tox. 4 (100%)

Not Classified

安全データ

wgk: WGK 3
hs_code: 2934990002
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 2 件

説明4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline is a chemical product that has been used as a photosynthetic activator in weed science and pest control. It has been shown to significantly increase the growth rate of wheat, soybean, and oilseed crops. It is also effective at controlling weeds by inhibiting their ability to produce chlorophyll, thereby preventing them from photosynthesizing. 4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline has also been shown to be an effective herbicide for agricultural use.

使用Desamino Chloroimiquimod (Imiquimod USP Related Compound C) is a pharmacologically active compound related to Imiquimod (I475000), an immune response modifier. It stimulates the production of Interferon-a.