1-Benzylimidazole (HCID 77918)

Overview

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

Names & identifiers

Preferred name: 1-Benzylimidazole
IUPAC: 1-benzylimidazole
English name: 1-Benzylimidazole
Molecular formula: C10H10N2
Molecular weight: 158.2

Names & synonyms

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

Show more names

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

DTXCID70117674224-200-4BENZYLIMIDAZOLE1-BENZYL IMIDAZOLEMFCD00005296CHEMBL14192MLS000069473NSC 126828

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 130

Experimental & physicochemical properties

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]

Physicochemical properties

Melting point: 68 · 68-70 °C(lit.)
Boiling point: 310 °C · 310 °C(lit.)
Density: 1.2419 · 1.2419 (rough estimate)
refractive index: 1.6392 · 1.6392 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 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)
form: Crystals
color: Brownish
Water Solubility: insoluble
λmax: 215 nm · 215nm(EtOH)(lit.)
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 DataBase Reference: 4238 · 4238-71-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 4 C9Z5BCV7 · W4C9Z5BCV7
NIST Chemistry Reference: 1 H-Imidazole, · 1H-Imidazole, 1-(phenylmethyl)-(4238-71-5)
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
F: 10 · 10
HS Code: 29332900 · 29332900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29332900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 1 item

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.

Applications · 3 items

Uses1-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)

UsesSodium thiosulfate pentahydrate may be involved in the estimation of iodide in pharmaceutical samples, using spectrophotometric method.

General Description1-Benzylimidazole has been used to prepare cyclodextrin-ionic liquid polymer (βCD-BIMOTs-TDI).