CAS RN: 82297-89-0
4-FLUORO-3-METHYLPHENYLMAGNESIUM BROMIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS82297-89-0
- Purity/Analytical Methods: >99.0%
82297-89-0 / magnesium;1-fluoro-2-methylbenzene-4-ide;bromide
Basic Information
CAS
82297-89-0
Multi CAS
Yes
Molecular Formula
BC7H6MgRf
Molecular Weight
213.330000
Exact Mass
211.948730
InChI
InChI=1S/C7H6F.BrH.Mg/c1-6-4-2-3-5-7(6)8;;/h3-5H,1H3;1H;/q-1;;+2/p-1
InChIKey
RDVDTHIVHSZVCT-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
35.73
TPSA
0.0000
LogP / Solubility
WLOGP
-1.44
MLOGP
-1.27
XLogP3
-1.44
Consensus LogP
-1.38
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.27
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.15
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05
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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