![CAS 1858289-81-2 Boronic acid, B-(6-[1,1′-biphenyl]-4-yl-4-dibenzothienyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1858289-81-2.gif)
CAS RN: 1858289-81-2
Boronic acid, B-(6-[1,1′-biphenyl]-4-yl-4-dibenzothienyl)-
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260625 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1858289-81-2
- Purity/Analytical Methods: >99.0%
1858289-81-2 / [6-(4-phenylphenyl)dibenzothiophen-4-yl]boronic acid
Basic Information
CAS
1858289-81-2
Multi CAS
No
Molecular Formula
C24H17BO2S
Molecular Weight
380.300000
Exact Mass
380.104231
SMILES
B(C1=C2C(=CC=C1)C3=C(S2)C(=CC=C3)C4=CC=C(C=C4)C5=CC=CC=C5)(O)O
InChI
InChI=1S/C24H17BO2S/c26-25(27)22-11-5-10-21-20-9-4-8-19(23(20)28-24(21)22)18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-15,26-27H
InChIKey
OKRCXAAOMAHNDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
120.03
TPSA
40.46
LogP / Solubility
WLOGP
5.07
MLOGP
4.48
XLogP3
5.07
Consensus LogP
4.87
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
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)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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