CAS RN: 2633-66-1
2,4,6-TRIMETHYLPHENYLMAGNESIUM BROMIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2633-66-1
- Purity/Analytical Methods: >99.0%
2633-66-1 / magnesium;1,3,5-trimethylbenzene-6-ide;bromide
Basic Information
CAS
2633-66-1
Multi CAS
No
Molecular Formula
C9H11BrMg
Molecular Weight
223.390000
Exact Mass
221.989450
SMILES
CC1=CC(=[C-]C(=C1)C)C.[Mg+2].[Br-]
InChI
InChI=1S/C9H11.BrH.Mg/c1-7-4-8(2)6-9(3)5-7;;/h4-5H,1-3H3;1H;/q-1;;+2/p-1
InChIKey
JOWQNXIISCPKBK-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
45.24
TPSA
0.0000
LogP / Solubility
WLOGP
-0.96
MLOGP
-0.85
XLogP3
-0.96
Consensus LogP
-0.92
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.77
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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