CAS RN: 922-66-7
sec-Butylmagnesium Bromide (ca. 16% in Tetrahydrofuran, ca. 1mol/L)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB1884
922-66-7 / magnesium;butane;bromide
Basic Information
CAS
922-66-7
Multi CAS
Yes
Molecular Formula
C4H9BRMG
Molecular Weight
161.320000
Exact Mass
159.973800
InChI
InChI=1S/C4H9.BrH.Mg/c1-3-4-2;;/h3H,4H2,1-2H3;1H;/q-1;;+2/p-1
InChIKey
WSHFRLGXCNEKRX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
26.02
TPSA
0.0000
LogP / Solubility
WLOGP
-1.76
MLOGP
-1.55
XLogP3
-1.76
Consensus LogP
-1.69
Log S (ESOL)
0.33
Class (ESOL)
Highly soluble
Log S (Ali)
0.39
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.63
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)
-4.95
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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