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CAS 107549-22-4 3-BROMOBENZYLMAGNESIUM BROMIDE molecular structure lightbox
CAS RN: 107549-22-4

3-BROMOBENZYLMAGNESIUM BROMIDE

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Batch No.PackageAvailabilityInquiry
Batchno.20260105 100ml In stock Inquiry
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  • Product code: starshine_CAS107549-22-4
  • Purity/Analytical Methods: >99.0%
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107549-22-4 / magnesium;1-bromo-3-methanidylbenzene;bromide

DTXSID00446186 | RefChem:257636 | DTXCID40397007

Standard CAS: 107549-22-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107549-22-4
Multi CAS
Yes
Molecular Formula
C7H6Br2Mg
Molecular Weight
274.240000
Exact Mass
273.866620
SMILES
[CH2-]C1=CC(=CC=C1)Br.[Mg+2].[Br-]
InChI
InChI=1S/C7H6Br.BrH.Mg/c1-6-3-2-4-7(8)5-6;;/h2-5H,1H2;1H;/q-1;;+2/p-1
InChIKey
OJXOOFXUHZAXLO-UHFFFAOYSA-M
Synonyms
DTXSID00446186 RefChem:257636 DTXCID40397007 2-BROMOBENZYLMAGNESIUM BROMIDE MFCD01319903

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
44.36
TPSA
0.0000

LogP / Solubility

WLOGP
-0.75
MLOGP
-0.65
XLogP3
-0.75
Consensus LogP
-0.72
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.82
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)
-4.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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