CAS RN: 1704095-90-8
(3-(1-(4-ethylpiperazin-1-yl)ethyl)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.20260218 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704095-90-8
- Purity/Analytical Methods: >99.0%
1704095-90-8 / [3-[1-(4-ethylpiperazin-1-yl)ethyl]phenyl]boronic acid
Basic Information
CAS
1704095-90-8
Multi CAS
No
Molecular Formula
C14H23BN2O2
Molecular Weight
262.160000
Exact Mass
262.185258
SMILES
B(C1=CC(=CC=C1)C(C)N2CCN(CC2)CC)(O)O
InChI
InChI=1S/C14H23BN2O2/c1-3-16-7-9-17(10-8-16)12(2)13-5-4-6-14(11-13)15(18)19/h4-6,11-12,18-19H,3,7-10H2,1-2H3
InChIKey
FIEGODVIRPDBCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.37
TPSA
46.94
LogP / Solubility
WLOGP
0.06
MLOGP
0.06
XLogP3
0.06
Consensus LogP
0.06
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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