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2-Pentylbenzimidazole

CAT: 0804-HY-W099668Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W099668Size:1 Each
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Description
2-Pentylbenzimidazole (Compound 10f), benzimidazole derivative, is an aminopyrine N-demethylase inhibitor with a pIC50 of 4.3. 2-Pentylbenzimidazole can be used for the researches of cancer and metabolic disease[1].
CAS Number
5851-46-7
UNSPSC
12352005
Hazard Statement
H302-H319
Target
Cytochrome P450
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer; Metabolic Disease
Smiles
N=1C=2C=CC=CC2NC1CCCCC
Molecular Formula
C12H16N2
Molecular Weight
188.27
Precautions
P264-P270-P280-P330-P501
References & Citations
[1]Murray M, et al. Inhibition of rat hepatic microsomal aminopyrine N-demethylase activity by benzimidazole derivatives. Quantitative structure-activity relationships. J Med Chem. 1982 Aug;25 (8) :887-92.
Shipping Conditions
Room temperature
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

2-Pentyl-1H-benzimidazole
CAS Number5851-46-7
PubChem CID22123
IUPAC Name2-pentyl-1H-benzimidazole
Molecular FormulaC12H16N2
Molecular Weight188.27
XLogP3.6
Topological Polar Surface Area28.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity170
SMILES
CCCCCC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C12H16N2/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)14-12/h5-8H,2-4,9H2,1H3,(H,13,14)
InChIKey
OYGJENONTDCXGW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Pentyl-1H-benzimidazole
CAS: 5851-46-7
CID: 22123
Formula: C12H16N2
MW: 188.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.27
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass188.131348519
Monoisotopic Mass188.131348519
Topological Polar Surface Area28.7 Ų
Heavy Atom Count14
Formal Charge0
Complexity170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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