CAS RN: 25372-07-0
1,4-Di(1H-imidazol-1-yl)benzene
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTD5767
- Purity/Analytical Methods: >98.0%(GC)
25372-07-0 / 1-(4-imidazol-1-ylphenyl)imidazole
Basic Information
CAS
25372-07-0
Multi CAS
No
Molecular Formula
C12H10N4
Molecular Weight
210.230000
Exact Mass
210.090546
SMILES
C1=CC(=CC=C1N2C=CN=C2)N3C=CN=C3
InChI
InChI=1S/C12H10N4/c1-2-12(16-8-6-14-10-16)4-3-11(1)15-7-5-13-9-15/h1-10H
InChIKey
JWPDUQLIPMJLOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
60.69
TPSA
35.64
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
1.4
Consensus LogP
1.76
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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