1-Benzylimidazole (HCID 77918)

概要

1-benzylimidazole, an N-imidazole derivative, has been shown to have strong cardiotonic activity.

名称と識別子

優先名称: 1-Benzylimidazole
IUPAC: 1-benzylimidazole
現地名: 1-ベンジル-1H-イミダゾール
英語名: 1-Benzylimidazole
分子式: C10H10N2
分子量: 158.2

名称と別名

1-Benzylimidazole1-Benzyl-1H-imidazole4238-71-5N-BenzylimidazoleImidazole, 1-benzyl-1H-Imidazole, 1-(phenylmethyl)-W4C9Z5BCV7DTXSID60195183NSC-126828NSC-217337CDD 3500RefChem:430023

名称をさらに表示

1-ベンジル-1H-イミダゾール1-ベンジルイミダゾールN-ベンジルイミダゾール1‐ベンジルイミダゾール1-ベンジル1H-イミダゾールAKOS BBS-00000222TIMTEC-BB SBB003990RARECHEM AQ NN 00361-Benzylimidazole99%1-Benzylimidazole 99%

DTXCID70117674224-200-4BENZYLIMIDAZOLE1-BENZYL IMIDAZOLEMFCD00005296CHEMBL14192MLS000069473NSC 126828

データベース識別子

CAS: 4238-71-5
PubChem CID: 77918
DTXSID: DTXSID60195183
ChEMBL: CHEMBL14192
UNII: W4C9Z5BCV7
EC Number: 224-200-4
Nikkaji: J198H

物性

構造計算による物性

XLogP: 1.6
極性表面積: 17.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 130

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Imidazoles

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Melting Point68-70 °C

Vapor Pressure0.00021 [mmHg]

Physical DescriptionWhite or cream colored crystalline powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 68 · 68-70 °C(lit.)
沸点: 310 °C · 310 °C(lit.)
比重(密度): 1.2419 · 1.2419 (rough estimate)
屈折率: 1.6392 · 1.6392 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 530 μg/ml; · DMF: >530 μg/ml; DMSO: >560 μg/ml; Ethanol: >500 μg/ml; PBS pH 7.2: >6.5 mg/ml
酸解離定数(Pka): 6.79 · 6.79±0.10(Predicted)
外見: クリスタル
色: 茶色がかった
水溶解度: 不溶性
BRN: 114571 · 114571
InChI: 1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
SMILES: C(c1ccccc1)n2ccnc2
CAS データベース: 4238 · 4238-71-5(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Imidazole, · 1H-Imidazole, 1-(phenylmethyl)-(4238-71-5)

化学的性質

化学的特性BROWNISH CRYSTALS

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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryInhibits human thromboxane synthetase. [ChemIDplus] A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 10
wgk: 3
hs_code: 29332900
risk_code: 36/37/38
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

Drugs that bind to but do not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists. Adrenergic alpha-antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.

応用分野

使用1-Benzylimidazole acts as an inducer of various cytochrome P-450 isozymes and inhibitor of thromboxane A2 synthase. 1-Benzylimidazole has been used to prepare cyclodextrin-ionic liquid polymer (βCD-BIMOTs-TDI)

一般的な説明1-Benzylimidazole has been used to prepare cyclodextrin-ionic liquid polymer (βCD-BIMOTs-TDI).