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4-bromo-3H-imidazole ID: ALA1232569
Cas Number: 2302-25-2
PubChem CID: 96125
Product Number: B119330, Order Now?
Max Phase: Preclinical
Molecular Formula: C3H3BrN2
Molecular Weight: 146.97
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Brc1c[nH]cn1
Standard InChI: InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
Standard InChI Key: FHZALEJIENDROK-UHFFFAOYSA-N
Molfile:
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
0.5977 1.2650 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 -0.8295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 -0.0449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 6 1 0
3 4 1 0
5 4 1 0
5 6 2 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 146.97Molecular Weight (Monoisotopic): 145.9480AlogP: 1.17#Rotatable Bonds: ┄Polar Surface Area: 28.68Molecular Species: NEUTRALHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.93CX Basic pKa: 4.88CX LogP: 0.83CX LogD: 0.83Aromatic Rings: 1Heavy Atoms: 6QED Weighted: 0.59Np Likeness Score: -0.63
References 1. Merski M, Shoichet BK.. (2013) The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition., 56 (7): [PMID:23473072 ] [10.1021/jm301823g ]