CAS RN: 1704064-26-5
(4-((4-ethylpiperazin-1-yl)Methyl)-2-fluorophenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260118 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704064-26-5
- Purity/Analytical Methods: >99.0%
1704064-26-5 / [4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]boronic acid
Basic Information
CAS
1704064-26-5
Multi CAS
No
Molecular Formula
C13H20BFN2O2
Molecular Weight
266.120000
Exact Mass
266.160186
SMILES
B(C1=C(C=C(C=C1)CN2CCN(CC2)CC)F)(O)O
InChI
InChI=1S/C13H20BFN2O2/c1-2-16-5-7-17(8-6-16)10-11-3-4-12(14(18)19)13(15)9-11/h3-4,9,18-19H,2,5-8,10H2,1H3
InChIKey
NZLSZPIERWZGRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.62
TPSA
46.94
LogP / Solubility
WLOGP
-0.36
MLOGP
-0.31
XLogP3
-0.36
Consensus LogP
-0.34
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-4.6
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
1.5
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