![CAS 2234895-19-1 [1,1′-Biphenyl]-4-carbonitrile, 4′-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-naphthalenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2234895-19-1.gif)
CAS RN: 2234895-19-1
[1,1′-Biphenyl]-4-carbonitrile, 4′-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-naphthalenyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250817 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2234895-19-1
- Purity/Analytical Methods: >99.0%
2234895-19-1 / 4-[4-(4-bromonaphthalen-1-yl)phenyl]benzonitrile
Basic Information
CAS
2234895-19-1
Multi CAS
No
Molecular Formula
C23H14BrN
Molecular Weight
384.300000
Exact Mass
383.030960
SMILES
C1=CC=C2C(=C1)C(=CC=C2Br)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C23H14BrN/c24-23-14-13-20(21-3-1-2-4-22(21)23)19-11-9-18(10-12-19)17-7-5-16(15-25)6-8-17/h1-14H
InChIKey
NVEXUYFIEZXYTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
107.24
TPSA
23.79
LogP / Solubility
WLOGP
6.81
MLOGP
6.01
XLogP3
6.8
Consensus LogP
6.54
Log S (ESOL)
-7.03
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
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)
-0.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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