CAS RN: 280-64-8

9-Borabicyclo[3.3.1]nonane, 0.5 M solution in THF, MkSeal

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  • Product code: LINB821425
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280-64-8 / 9-borabicyclo[3.3.1]nonane

Standard CAS: 280-64-8 Multi CAS: Yes

Basic Information

CAS
280-64-8
Multi CAS
Yes
Molecular Formula
BC8H15
Molecular Weight
122.020000
Exact Mass
122.126681
InChI
InChI=1S/C8H15B/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2
InChIKey
FEJUGLKDZJDVFY-UHFFFAOYSA-N

Physical Properties

Physical Description
White solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Molar refractivity
42.35
TPSA
0.0000

LogP / Solubility

WLOGP
2.37
MLOGP
2.07
XLogP3
2.37
Consensus LogP
2.27
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately 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)
-1.78

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
3.5

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