CAS RN: 22873-28-5
4-ETHYLPHENYLMAGNESIUM BROMIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS22873-28-5
- Purity/Analytical Methods: >99.0%
22873-28-5 / magnesium;ethylbenzene;bromide
Basic Information
CAS
22873-28-5
Multi CAS
No
Molecular Formula
C8H9BrMg
Molecular Weight
209.370000
Exact Mass
207.973800
SMILES
CCC1=CC=[C-]C=C1.[Mg+2].[Br-]
InChI
InChI=1S/C8H9.BrH.Mg/c1-2-8-6-4-3-5-7-8;;/h4-7H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKey
QSGSHZBZGXYVOQ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
40.41
TPSA
0.0000
LogP / Solubility
WLOGP
-1.33
MLOGP
-1.17
XLogP3
-1.33
Consensus LogP
-1.28
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.04
Class (SILICOS-IT)
Very 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)
-4.94
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
