1-벤질이미다졸

1-Benzylimidazole

HCID 77918CAS 4238-71-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
분자식: C10H10N2
평균 분자량: 158.2 g/mol
단동위원소 질량: 158.08439832

개요

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

이름 및 식별자

우선 이름: 1-Benzylimidazole
IUPAC: 1-benzylimidazole
현지명: 1-벤질이미다졸
영어명: 1-Benzylimidazole
분자식: C10H10N2
분자량: 158.2

이름 및 동의어

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

이름 더 보기

1-벤질이미다졸AKOS BBS-00000222TIMTEC-BB SBB003990RARECHEM AQ NN 00361-Benzylimidazole99%1-Benzylimidazole 99%

DTXCID70117674224-200-4BENZYLIMIDAZOLE1-BENZYL IMIDAZOLEMFCD00005296CHEMBL14192MLS000069473NSC 126828

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 17.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 130

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점: 68 · 68-70 °C(lit.)
끓는 점: 310 °C · 310 °C(lit.)
밀도: 1.2419 · 1.2419 (rough estimate)
굴절률: 1.6392 · 1.6392 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 530 μg/ml; · DMF: >530 μg/ml; DMSO: >560 μg/ml; Ethanol: >500 μg/ml; PBS pH 7.2: >6.5 mg/ml
산도 계수 (pKa): 6.79 · 6.79±0.10(Predicted)
물리적 상태: 크리스탈
색상: 갈색을 띠는
수용성: 불용성
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
NIST: 1 H-Imidazole, · 1H-Imidazole, 1-(phenylmethyl)-(4238-71-5)

화학적 성질

BROWNISH CRYSTALS

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29332900
risk_code: 36/37/38
safety_code: 22-24/25
F 고인화성물질: 10
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

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.

응용 분야

용도1-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)

일반 설명1-Benzylimidazole has been used to prepare cyclodextrin-ionic liquid polymer (βCD-BIMOTs-TDI).