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CAS 28987-79-3 m-Tolylmagnesium Bromide (19% in Tetrahydrofuran, ca. 1mol/L) molecular structure lightbox
CAS RN: 28987-79-3

m-Tolylmagnesium Bromide (19% in Tetrahydrofuran, ca. 1mol/L)

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5 package records4 with current stock2 grade groups
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Batchno.20250221 100ml In stock Inquiry
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  • Product code: ICTT1699
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28987-79-3 / magnesium;methylbenzene;bromide

Standard CAS: 28987-79-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28987-79-3
Multi CAS
Yes
Molecular Formula
C7H7BRMG
Molecular Weight
195.340000
Exact Mass
193.958150
InChI
InChI=1S/C7H7.BrH.Mg/c1-7-5-3-2-4-6-7;;/h2-3,5-6H,1H3;1H;/q-1;;+2/p-1
InChIKey
DTGWSLDWZAMJHU-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
35.77
TPSA
0.0000

LogP / Solubility

WLOGP
-1.58
MLOGP
-1.39
XLogP3
-1.58
Consensus LogP
-1.52
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.02
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.38
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)
-5.03

Drug-likeness / Medicinal Chemistry

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

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