CAS RN: 1704063-92-2
4-fluoro-3-((4-Methylpiperazin-1-yl)Methyl)phenylboronic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260117 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704063-92-2
- Purity/Analytical Methods: >99.0%
1704063-92-2 / [4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]boronic acid
Basic Information
CAS
1704063-92-2
Multi CAS
No
Molecular Formula
C12H18BFN2O2
Molecular Weight
252.100000
Exact Mass
252.144536
SMILES
B(C1=CC(=C(C=C1)F)CN2CCN(CC2)C)(O)O
InChI
InChI=1S/C12H18BFN2O2/c1-15-4-6-16(7-5-15)9-10-8-11(13(17)18)2-3-12(10)14/h2-3,8,17-18H,4-7,9H2,1H3
InChIKey
CTZZIMUPKCKUNQ-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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