CAS RN: 444892-80-2
2-(4-BOC-PIPERAZINYL)-2-(2-FLUORO-PHENYL)ACETIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250921 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS444892-80-2
- Purity/Analytical Methods: >99.0%
444892-80-2 / 2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
Basic Information
CAS
444892-80-2
Multi CAS
No
Molecular Formula
C17FH23N2O4
Molecular Weight
338.400000
Exact Mass
338.164185
InChI
InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-10-8-19(9-11-20)14(15(21)22)12-6-4-5-7-13(12)18/h4-7,14H,8-11H2,1-3H3,(H,21,22)
InChIKey
ZSGKIKRNLJANGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.16
TPSA
70.08
LogP / Solubility
WLOGP
2.5
MLOGP
2.22
Consensus LogP
1.57
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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