CAS RN: 89980-69-8
3,4-DIMETHOXYPHENYLMAGNESIUM BROMIDE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS89980-69-8
- Purity/Analytical Methods: >99.0%
89980-69-8 / magnesium;1,2-dimethoxybenzene-5-ide;bromide
Basic Information
CAS
89980-69-8
Multi CAS
Yes
Molecular Formula
C8H9BRMGO2
Molecular Weight
241.360000
Exact Mass
239.963630
InChI
InChI=1S/C8H9O2.BrH.Mg/c1-9-7-5-3-4-6-8(7)10-2;;/h3,5-6H,1-2H3;1H;/q-1;;+2/p-1
InChIKey
QUXWTJDOUGUTNI-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.14
TPSA
18.46
LogP / Solubility
WLOGP
-1.87
MLOGP
-1.64
XLogP3
-1.87
Consensus LogP
-1.79
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.09
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)
-5.52
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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- Product Code: starshine_CAS800376-82-3
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