CAS RN: 186496-59-3
5-FLUORO-2-METHYLPHENYLMAGNESIUM BROMIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS186496-59-3
- Purity/Analytical Methods: >99.0%
186496-59-3 / magnesium;1-fluoro-4-methylbenzene-5-ide;bromide
Basic Information
CAS
186496-59-3
Multi CAS
No
Molecular Formula
C7H6BrFMg
Molecular Weight
213.330000
Exact Mass
211.948730
SMILES
CC1=[C-]C=C(C=C1)F.[Mg+2].[Br-]
InChI
InChI=1S/C7H6F.BrH.Mg/c1-6-2-4-7(8)5-3-6;;/h2,4-5H,1H3;1H;/q-1;;+2/p-1
InChIKey
QMSOVQIRHRUQIX-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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