CAS RN: 886500-09-0
2-FLUORO-5-METHYLBENZYL BROMIDE
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS886500-09-0
- Purity/Analytical Methods: >99.0%
886500-09-0 / 2-(bromomethyl)-1-fluoro-4-methylbenzene
Basic Information
CAS
886500-09-0
Multi CAS
No
Molecular Formula
BC8H8Rf
Molecular Weight
203.050000
Exact Mass
201.979340
InChI
InChI=1S/C8H8BrF/c1-6-2-3-8(10)7(4-6)5-9/h2-4H,5H2,1H3
InChIKey
MYGZYGUNZCNJAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.77
TPSA
0.0000
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
2.9
Consensus LogP
2.87
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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