CAS RN: 1704064-00-5
4-((4-(tert-butoxycarbonyl)piperazin-1-yl)Methyl)-3-fluorophenylboronic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250526 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1704064-00-5
- Purity/Analytical Methods: >99.0%
1704064-00-5 / [3-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
Basic Information
CAS
1704064-00-5
Multi CAS
No
Molecular Formula
C16H24BFN2O4
Molecular Weight
338.200000
Exact Mass
338.181316
SMILES
B(C1=CC(=C(C=C1)CN2CCN(CC2)C(=O)OC(C)(C)C)F)(O)O
InChI
InChI=1S/C16H24BFN2O4/c1-16(2,3)24-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17(22)23)10-14(12)18/h4-5,10,22-23H,6-9,11H2,1-3H3
InChIKey
XLDYCBRJWKIQDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.31
TPSA
73.24
LogP / Solubility
WLOGP
0.56
MLOGP
0.51
XLogP3
0.56
Consensus LogP
0.54
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-4.39
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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