CAS RN: 1353856-88-8
4-Bromo-1-(4-tolyl)-1H-imidazole
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1353856-88-8
- Purity/Analytical Methods: >99.0%
1353856-88-8 / 4-bromo-1-(4-methylphenyl)imidazole
Basic Information
CAS
1353856-88-8
Multi CAS
No
Molecular Formula
C10H9BrN2
Molecular Weight
237.100000
Exact Mass
235.994910
SMILES
CC1=CC=C(C=C1)N2C=C(N=C2)Br
InChI
InChI=1S/C10H9BrN2/c1-8-2-4-9(5-3-8)13-6-10(11)12-7-13/h2-7H,1H3
InChIKey
UXVDZACHSYPTTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56
TPSA
17.82
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.88
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-2.08
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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