CAS RN: 950779-13-2
1,6-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTB6006
- Purity/Analytical Methods: >97.0%(GC)(T)
950779-13-2 / 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane
Basic Information
CAS
950779-13-2
Multi CAS
No
Molecular Formula
B2C28H32O4
Molecular Weight
454.200000
Exact Mass
454.248670
InChI
InChI=1S/C28H32B2O4/c1-25(2)26(3,4)32-29(31-25)21-15-11-17-10-14-20-22(30-33-27(5,6)28(7,8)34-30)16-12-18-9-13-19(21)23(17)24(18)20/h9-16H,1-8H3
InChIKey
LATPBRSZRSCCLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
141.58
TPSA
36.92
LogP / Solubility
WLOGP
5.18
MLOGP
4.59
XLogP3
5.18
Consensus LogP
4.98
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81
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
4
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