![CAS 675571-82-1 [1,1′-Biphenyl]-4-amine, N,N-diphenyl-4′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/675571-82-1.gif)
CAS RN: 675571-82-1
[1,1′-Biphenyl]-4-amine, N,N-diphenyl-4′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS675571-82-1
- Purity/Analytical Methods: >99.0%
675571-82-1 / N,N-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
Basic Information
CAS
675571-82-1
Multi CAS
No
Molecular Formula
BC30H30NO2
Molecular Weight
447.400000
Exact Mass
447.236959
InChI
InChI=1S/C30H30BNO2/c1-29(2)30(3,4)34-31(33-29)25-19-15-23(16-20-25)24-17-21-28(22-18-24)32(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-22H,1-4H3
InChIKey
NOKGBAFEPZZGCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
142.28
TPSA
21.7
LogP / Solubility
WLOGP
7.12
MLOGP
6.3
XLogP3
7.12
Consensus LogP
6.85
Log S (ESOL)
-7.29
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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