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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1253912-58-1 / (3-triphenylsilylphenyl)boronic acid
Basic Information
CAS
1253912-58-1
Multi CAS
No
Molecular Formula
C24H21BO2Si
Molecular Weight
380.300000
Exact Mass
380.140387
SMILES
B(C1=CC(=CC=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(O)O
InChI
InChI=1S/C24H21BO2Si/c26-25(27)20-11-10-18-24(19-20)28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26-27H
InChIKey
VESHSFVPYAHBNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
24
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
119.88
TPSA
40.46
LogP / Solubility
WLOGP
0.74
MLOGP
0.68
XLogP3
0.74
Consensus LogP
0.72
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51
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
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