CAS RN: 1334173-43-1
(2-fluoro-5-((4-methylpiperazin-1-yl)methyl)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.20250919 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1334173-43-1
- Purity/Analytical Methods: >99.0%
1334173-43-1 / [2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]boronic acid
Basic Information
CAS
1334173-43-1
Multi CAS
No
Molecular Formula
C12H18BFN2O2
Molecular Weight
252.100000
Exact Mass
252.144536
SMILES
B(C1=C(C=CC(=C1)CN2CCN(CC2)C)F)(O)O
InChI
InChI=1S/C12H18BFN2O2/c1-15-4-6-16(7-5-15)9-10-2-3-12(14)11(8-10)13(17)18/h2-3,8,17-18H,4-7,9H2,1H3
InChIKey
DPEWPPGDRUSVNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69
TPSA
46.94
LogP / Solubility
WLOGP
-0.75
MLOGP
-0.65
XLogP3
-0.75
Consensus LogP
-0.72
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
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)
-4.79
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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