CAS RN: 1353856-43-5
4-Bromo-1-(3,4-difluorophenyl)imidazole
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1353856-43-5
- Purity/Analytical Methods: >99.0%
1353856-43-5 / 4-bromo-1-(3,4-difluorophenyl)imidazole
Basic Information
CAS
1353856-43-5
Multi CAS
No
Molecular Formula
C9H5BrF2N2
Molecular Weight
259.050000
Exact Mass
257.960420
SMILES
C1=CC(=C(C=C1N2C=C(N=C2)Br)F)F
InChI
InChI=1S/C9H5BrF2N2/c10-9-4-14(5-13-9)6-1-2-7(11)8(12)3-6/h1-5H
InChIKey
VHNFMCYIKXTXNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.18
TPSA
17.82
LogP / Solubility
WLOGP
2.91
MLOGP
2.57
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-2.23
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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