CAS RN: 1704063-57-9
(3-(3-(4-ethylpiperazin-1-yl)propoxy)phenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260614 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704063-57-9
- Purity/Analytical Methods: >99.0%
1704063-57-9 / [3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]boronic acid
Basic Information
CAS
1704063-57-9
Multi CAS
No
Molecular Formula
C15H25BN2O3
Molecular Weight
292.180000
Exact Mass
292.195823
SMILES
B(C1=CC(=CC=C1)OCCCN2CCN(CC2)CC)(O)O
InChI
InChI=1S/C15H25BN2O3/c1-2-17-8-10-18(11-9-17)7-4-12-21-15-6-3-5-14(13-15)16(19)20/h3,5-6,13,19-20H,2,4,7-12H2,1H3
InChIKey
IBFSGCCPHPAHLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.93
TPSA
56.17
LogP / Solubility
WLOGP
-0.23
MLOGP
-0.19
XLogP3
-0.23
Consensus LogP
-0.22
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-4.66
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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