CAS RN: 872050-52-7
4-(1-Pyrenyl)phenylboronic Acid (contains varying amounts of Anhydride)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock3 grade groups
- Product code: SSC-196916
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
872050-52-7 / (4-pyren-1-ylphenyl)boronic acid
Basic Information
CAS
872050-52-7
Multi CAS
No
Molecular Formula
BC22H15O2
Molecular Weight
322.200000
Exact Mass
322.116510
InChI
InChI=1S/C22H15BO2/c24-23(25)18-10-6-14(7-11-18)19-12-8-17-5-4-15-2-1-3-16-9-13-20(19)22(17)21(15)16/h1-13,24-25H
InChIKey
ISMRPUXCQLIMJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
105.41
TPSA
40.46
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
3.93
Consensus LogP
3.78
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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