![CAS 1316275-42-9 B-[4-(4-dibenzothienyl)phenyl]-boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1316275-42-9.gif)
CAS RN: 1316275-42-9
B-[4-(4-dibenzothienyl)phenyl]-boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250523 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1316275-42-9
- Purity/Analytical Methods: >99.0%
1316275-42-9 / (4-dibenzothiophen-4-ylphenyl)boronic acid
Basic Information
CAS
1316275-42-9
Multi CAS
No
Molecular Formula
C18H13BO2S
Molecular Weight
304.200000
Exact Mass
304.072931
SMILES
B(C1=CC=C(C=C1)C2=CC=CC3=C2SC4=CC=CC=C34)(O)O
InChI
InChI=1S/C18H13BO2S/c20-19(21)13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)22-18(14)16/h1-11,20-21H
InChIKey
XUKACIDLJPTDTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
19
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.59
TPSA
40.46
LogP / Solubility
WLOGP
3.4
MLOGP
3.01
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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