CAS RN: 90292-67-4
2-CHLORO-3,6-DIFLUOROBENZYL BROMIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS90292-67-4
- Purity/Analytical Methods: >99.0%
90292-67-4 / 2-(bromomethyl)-3-chloro-1,4-difluorobenzene
Basic Information
CAS
90292-67-4
Multi CAS
No
Molecular Formula
C7H4BRCLF2
Molecular Weight
241.460000
Exact Mass
239.915300
InChI
InChI=1S/C7H4BrClF2/c8-3-4-5(10)1-2-6(11)7(4)9/h1-2H,3H2
InChIKey
KAADKOQBKOGBAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44
TPSA
0.0000
LogP / Solubility
WLOGP
3.51
MLOGP
3.1
XLogP3
3.3
Consensus LogP
3.3
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-1.7
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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