CAS RN: 138109-49-6
2,4-DIMETHOXYPHENYLMAGNESIUM BROMIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS138109-49-6
- Purity/Analytical Methods: >99.0%
138109-49-6 / magnesium;1,3-dimethoxybenzene-6-ide;bromide
Basic Information
CAS
138109-49-6
Multi CAS
No
Molecular Formula
C8H9BrMgO2
Molecular Weight
241.360000
Exact Mass
239.963630
SMILES
COC1=CC(=[C-]C=C1)OC.[Mg+2].[Br-]
InChI
InChI=1S/C8H9O2.BrH.Mg/c1-9-7-4-3-5-8(6-7)10-2;;/h3-4,6H,1-2H3;1H;/q-1;;+2/p-1
InChIKey
LWSQHQVQBSQPJQ-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
Safety & Transport
Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H261 (100%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]
Precautionary Statement Codes
P231+P232, P280, P370+P378, P402+P404, and P501
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