CAS RN: 3761-92-0
Hexylmagnesium Bromide (20% in Tetrahydrofuran, ca. 1mol/L)
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: ICTH0821
3761-92-0 / magnesium;hexane;bromide
Basic Information
CAS
3761-92-0
Multi CAS
Yes
Molecular Formula
C6H13BRMG
Molecular Weight
189.380000
Exact Mass
188.005100
InChI
InChI=1S/C6H13.BrH.Mg/c1-3-5-6-4-2;;/h1,3-6H2,2H3;1H;/q-1;;+2/p-1
InChIKey
LZFCBBSYZJPPIV-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
35.25
TPSA
0.0000
LogP / Solubility
WLOGP
-0.98
MLOGP
-0.86
XLogP3
-0.98
Consensus LogP
-0.94
Log S (ESOL)
-0.2
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
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)
-4.57
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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