1-Benzylimidazole
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Basic information
- CAS
4238-71-5- Standard SMILES
c1ccc(Cn2ccnc2)cc1- InChIKey
KKKDZZRICRFGSD-UHFFFAOYSA-N- Molecular formula
- C10H10N2
- Average molar mass
- 158.2 g/mol
- Monoisotopic mass
- 158.08439832
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 propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 17.8 Ų
- 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]
Dissociation Constants6.7
Physicochemical properties
- Melting point
- 68 · 68-70 °C(lit.)
- Boiling point
- 310 °C · 310 °C(lit.)
- Density
- 1.2419 · 1.2419 (rough estimate)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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
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).
Upstream & downstream products
Downstream products
Related reactions
58 records
Compound notes
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