![CAS 1228182-95-3 B-[3-(4-acetyl-1-piperazinyl)phenyl]Boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228182-95-3.gif)
CAS RN: 1228182-95-3
B-[3-(4-acetyl-1-piperazinyl)phenyl]Boronic acid
- Product code: SSC-026338
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 | Hong Kong | Inquiry |
1228182-95-3 / [3-(4-acetylpiperazin-1-yl)phenyl]boronic acid
Basic Information
CAS
1228182-95-3
Multi CAS
No
Molecular Formula
C12H17BN2O3
Molecular Weight
248.090000
Exact Mass
248.133223
SMILES
B(C1=CC(=CC=C1)N2CCN(CC2)C(=O)C)(O)O
InChI
InChI=1S/C12H17BN2O3/c1-10(16)14-5-7-15(8-6-14)12-4-2-3-11(9-12)13(17)18/h2-4,9,17-18H,5-8H2,1H3
InChIKey
QLLLVOUPTPJEGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.73
TPSA
64.01
LogP / Solubility
WLOGP
-0.97
MLOGP
-0.84
XLogP3
-0.97
Consensus LogP
-0.93
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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