![CAS 1282616-14-1 Benzenamine, 2,4,6-trimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1282616-14-1.gif)
CAS RN: 1282616-14-1
Benzenamine, 2,4,6-trimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1282616-14-1
- Purity/Analytical Methods: >99.0%
1282616-14-1 / 2,4,6-trimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
Basic Information
CAS
1282616-14-1
Multi CAS
No
Molecular Formula
C33H43B2NO4
Molecular Weight
539.300000
Exact Mass
539.337819
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C3=CC=C(C=C3)B4OC(C(O4)(C)C)(C)C)C5=C(C=C(C=C5C)C)C
InChI
InChI=1S/C33H43B2NO4/c1-22-20-23(2)29(24(3)21-22)36(27-16-12-25(13-17-27)34-37-30(4,5)31(6,7)38-34)28-18-14-26(15-19-28)35-39-32(8,9)33(10,11)40-35/h12-21H,1-11H3
InChIKey
SOMHPPIVNPKQHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
166.77
TPSA
40.16
LogP / Solubility
WLOGP
6.68
MLOGP
5.92
XLogP3
6.68
Consensus LogP
6.43
Log S (ESOL)
-7.4
Class (ESOL)
Insoluble
Log S (Ali)
-8.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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