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4238-71-5 molecular structure
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1-benzyl-1H-imidazole

ChemBase ID: 4148
Molecular Formular: C10H10N2
Molecular Mass: 158.1998
Monoisotopic Mass: 158.08439833
SMILES and InChIs

SMILES:
C(n1ccnc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)Cn1cncc1
InChI:
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

Cite this record

CBID:4148 http://www.chembase.cn/molecule-4148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-1H-imidazole
IUPAC Traditional name
1-benzylimidazole
Synonyms
1-BENZYL IMIDAZOLE
1-Benzylimidazole
1-benzyl-1H-imidazole
N-Benzylimidazole
1-Benzyl-1H-imidazole
BIM
1-benzylimidazole
1-苄基咪唑
CAS Number
4238-71-5
EC Number
224-200-4
MDL Number
MFCD00005296
Beilstein Number
114571
PubChem SID
46506844
24848185
24847290
160967580
PubChem CID
77918

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.2747616  LogD (pH = 7.4) 1.7393606 
Log P 1.802925  Molar Refractivity 48.5221 cm3
Polarizability 18.512987 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.58  LOG S -2.03 
Solubility (Water) 1.47e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70 °C(lit.) expand Show data source
68-73°C expand Show data source
71 - 73°C expand Show data source
Boiling Point
310 °C(lit.) expand Show data source
310°C expand Show data source
Hydrophobicity(logP)
1.60 [AVDEEF,A (1993)] expand Show data source
1.755 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (NT) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H10N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05223369 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB04581 external link
Item Information
Drug Groups experimental
Description 1-benzylimidazole, an N-imidazole derivative, has been shown to have strong cardiotonic activity.
Affected Organisms
Humans and other mammals
References
Mori Y, Iimura K, Hirano K: N-benzylimidazole, a potent inducer of rat liver enzymes involved in mutagenic activation of various carcinogens. Mutat Res. 1993 Jun;302(2):129-33. [Pubmed]
Lucas J, Chan PS, Mateja N, Cervoni P, Ronsberg MA, Lipchuck LM: 1-Benzylimidazole, a thromboxane synthetase inhibitor acutely lowers blood pressure mainly by alpha-adrenoceptor blockade in spontaneously hypertensive rats (SHR). Prostaglandins Leukot Med. 1983 Dec;12(4):409-21. [Pubmed]
Tuttle RS, Garcia-Minor C, Simon M: Cardiovascular effects of 1-benzylimidazole. J Pharmacol Exp Ther. 1975 Sep;194(3):624-32. [Pubmed]
Sigma Aldrich - 116416 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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  • • Mori Y, Iimura K, Hirano K: N-benzylimidazole, a potent inducer of rat liver enzymes involved in mutagenic activation of various carcinogens. Mutat Res. 1993 Jun;302(2):129-33. Pubmed
  • • Lucas J, Chan PS, Mateja N, Cervoni P, Ronsberg MA, Lipchuck LM: 1-Benzylimidazole, a thromboxane synthetase inhibitor acutely lowers blood pressure mainly by alpha-adrenoceptor blockade in spontaneously hypertensive rats (SHR). Prostaglandins Leukot Med. 1983 Dec;12(4):409-21. Pubmed
  • • Tuttle RS, Garcia-Minor C, Simon M: Cardiovascular effects of 1-benzylimidazole. J Pharmacol Exp Ther. 1975 Sep;194(3):624-32. Pubmed
  • • Can be lithiated and subsequently alkylated at the benzylic position: Synthesis, 303 (1985).
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PATENTS

PATENTS

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INTERNET

INTERNET

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