CAS RN: 1218791-38-8
4-(4-Acetylpiperazino)phenylboronic acid, pinacol ester
- Product code: SSC-024685
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 1g, 0.25g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1218791-38-8 / 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]ethanone
Basic Information
CAS
1218791-38-8
Multi CAS
No
Molecular Formula
C18H27BN2O3
Molecular Weight
330.200000
Exact Mass
330.211473
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCN(CC3)C(=O)C
InChI
InChI=1S/C18H27BN2O3/c1-14(22)20-10-12-21(13-11-20)16-8-6-15(7-9-16)19-23-17(2,3)18(4,5)24-19/h6-9H,10-13H2,1-5H3
InChIKey
VRZVSHHLWMAHAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
96.63
TPSA
42.01
LogP / Solubility
WLOGP
1.65
MLOGP
1.47
XLogP3
1.65
Consensus LogP
1.59
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56
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
2.5
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