CAS RN: 1363253-90-0
4-Bromo-1-(3-chlorophenyl)imidazole
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1363253-90-0
- Purity/Analytical Methods: >99.0%
1363253-90-0 / 4-bromo-1-(3-chlorophenyl)imidazole
Basic Information
CAS
1363253-90-0
Multi CAS
No
Molecular Formula
C9H6BrClN2
Molecular Weight
257.510000
Exact Mass
255.940290
SMILES
C1=CC(=CC(=C1)Cl)N2C=C(N=C2)Br
InChI
InChI=1S/C9H6BrClN2/c10-9-5-13(6-12-9)8-3-1-2-7(11)4-8/h1-6H
InChIKey
ZLSDJHATGOVKPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.27
TPSA
17.82
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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