1-Benzyl-1H-imidazol

1-Benzylimidazole

HCID 77918CAS 4238-71-5

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Grundinformationen

Standard-SMILES: c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
Summenformel: C10H10N2
Durchschnittliche Molmasse: 158,2 g/mol
Monoisotopische Masse: 158,08439832

Überblick

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

Namen und Bezeichner

Bevorzugter Name: 1-Benzylimidazole
IUPAC: 1-benzylimidazole
Lokaler Name: 1-Benzyl-1H-imidazol
Englischer Name: 1-Benzylimidazole
Summenformel: C10H10N2
Molmasse: 158.2

Namen und Synonyme

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

Weitere Namen anzeigen

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

DTXCID70117674224-200-4BENZYLIMIDAZOLE1-BENZYL IMIDAZOLEMFCD00005296CHEMBL14192MLS000069473NSC 126828

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 17,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

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]

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-70 °C(lit.)
Siedepunkt: 310 °C · 310 °C(lit.)
Dichte: 1.2419 · 1.2419 (rough estimate)
Brechungsindex: 1.6392 · 1.6392 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 530 μg/ml; · DMF: >530 μg/ml; DMSO: >560 μg/ml; Ethanol: >500 μg/ml; PBS pH 7.2: >6.5 mg/ml
pka: 6.79 · 6.79±0.10(Predicted)
Aggregatzustand: Crystals
Farbe: Brownish
Wasserlöslichkeit: insoluble
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 Datenbank: 4238 · 4238-71-5(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Imidazole, · 1H-Imidazole, 1-(phenylmethyl)-(4238-71-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29332900
risk_code: 36/37/38
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 1 Eintrag

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.

Anwendungen

Verwenden1-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)