![CAS 853945-50-3 [10-[4-(Naphthalen-1-yl)phenyl]anthracen-9-yl]boronic Acid (contains varying amounts of Anhydride) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/n1058-jpgcontextbwfzdgvyfhjvb3r8mtkxnjh8aw1hz2uvanblz3xonzqvagrhlzkymtq4nda5njmxmdivtjewntguanbnfdfhzjcxmda2nmuxnju4yjcxmda1ytblodjmmwmymwq4ndq2ntcynjzkmjvinme1ngnloty5nwu2zdvkogy5mwy.jpeg)
CAS RN: 853945-50-3
[10-[4-(Naphthalen-1-yl)phenyl]anthracen-9-yl]boronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-193753
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
853945-50-3 / [10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]boronic acid
Basic Information
CAS
853945-50-3
Multi CAS
No
Molecular Formula
BC30H21O2
Molecular Weight
424.300000
Exact Mass
424.163460
InChI
InChI=1S/C30H21BO2/c32-31(33)30-27-13-5-3-11-25(27)29(26-12-4-6-14-28(26)30)22-18-16-21(17-19-22)24-15-7-9-20-8-1-2-10-23(20)24/h1-19,32-33H
InChIKey
OFXAVYZQVCXGCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
30
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
139.66
TPSA
40.46
LogP / Solubility
WLOGP
6.16
MLOGP
5.45
XLogP3
6.16
Consensus LogP
5.92
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.93
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
4
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