CAS RN: 442850-89-7
Vinylboronic anhydride pyridine complex
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS442850-89-7
- Purity/Analytical Methods: >99.0%
442850-89-7 / pyridine;2,4,6-tris(ethenyl)-1,3,5,2,4,6-trioxatriborinane
Basic Information
CAS
442850-89-7
Multi CAS
No
Molecular Formula
B3C11H14NO3
Molecular Weight
240.700000
Exact Mass
241.125284
InChI
InChI=1S/C6H9B3O3.C5H5N/c1-4-7-10-8(5-2)12-9(6-3)11-7;1-2-4-6-5-3-1/h4-6H,1-3H2;1-5H
InChIKey
YLHJACXHRQQNQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
75.35
TPSA
40.58
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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