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CAS 103068-18-4 3-BIPHENYLMAGNESIUM BROMIDE molecular structure lightbox
CAS RN: 103068-18-4

3-BIPHENYLMAGNESIUM BROMIDE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250731 100ml In stock Inquiry
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  • Product code: starshine_CAS103068-18-4
  • Purity/Analytical Methods: >99.0%
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103068-18-4 / magnesium;phenylbenzene;bromide

3-Biphenylmagnesium bromide | Magnesium,[1,1'-biphenyl]-3-ylbromo- | 3-Biphenylmagnesium bromide, 0.5 M in THF

Standard CAS: 103068-18-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103068-18-4
Multi CAS
Yes
Molecular Formula
C12H9BrMg
Molecular Weight
257.410000
Exact Mass
255.973800
SMILES
C1=CC=C(C=C1)C2=CC=C[C-]=C2.[Mg+2].[Br-]
InChI
InChI=1S/C12H9.BrH.Mg/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;;/h1-5,7-10H;1H;/q-1;;+2/p-1
InChIKey
SRNAAWKKVXHYTI-UHFFFAOYSA-M
Synonyms
3-Biphenylmagnesium bromide Magnesium,[1,1'-biphenyl]-3-ylbromo- 3-Biphenylmagnesium bromide, 0.5 M in THF MFCD07698603 Magnesium, [1,1'-biphenyl]-3-ylbromo-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.47
TPSA
0.0000

LogP / Solubility

WLOGP
-0.22
MLOGP
-0.19
XLogP3
-0.22
Consensus LogP
-0.21
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.45

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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