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CAS 127349-68-2 4-TERT-BUTYLBENZYLMAGNESIUM BROMIDE molecular structure lightbox
CAS RN: 127349-68-2

4-TERT-BUTYLBENZYLMAGNESIUM BROMIDE

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Batchno.20260508 100ml Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS127349-68-2
  • Purity/Analytical Methods: >99.0%
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127349-68-2 / magnesium;1-tert-butyl-4-methanidylbenzene;bromide

Standard CAS: 127349-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127349-68-2
Multi CAS
No
Molecular Formula
C11H15BrMg
Molecular Weight
251.450000
Exact Mass
250.020750
SMILES
CC(C)(C)C1=CC=C(C=C1)[CH2-].[Mg+2].[Br-]
InChI
InChI=1S/C11H15.BrH.Mg/c1-9-5-7-10(8-6-9)11(2,3)4;;/h5-8H,1H2,2-4H3;1H;/q-1;;+2/p-1
InChIKey
CYLKQLQPTNOIRF-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.36
TPSA
0.0000

LogP / Solubility

WLOGP
-0.21
MLOGP
-0.18
XLogP3
-0.21
Consensus LogP
-0.2
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
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)
-4.4

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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