CAS RN: 352-13-6
4-Fluorophenylmagnesium Bromide (ca. 19% in Tetrahydrofuran, ca. 1.0mol/L)
Product Availability
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10 package records8 with current stock3 grade groups
- Product code: ICTF0673
352-13-6 / magnesium;fluorobenzene;bromide
Basic Information
CAS
352-13-6
Multi CAS
No
Molecular Formula
C6H4BrFMg
Molecular Weight
199.300000
Exact Mass
197.933080
SMILES
C1=CC(=CC=[C-]1)F.[Mg+2].[Br-]
InChI
InChI=1S/C6H4F.BrH.Mg/c7-6-4-2-1-3-5-6;;/h2-5H;1H;/q-1;;+2/p-1
InChIKey
BRKADVNLTRCLOW-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
3
Molar refractivity
30.99
TPSA
0.0000
LogP / Solubility
WLOGP
-1.75
MLOGP
-1.54
XLogP3
-1.75
Consensus LogP
-1.68
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
0.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.5
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)
-5.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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