CAS RN: 612507-29-6
Piperazine, 2-(4-fluorophenyl)-, (2S)- (9CI)
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS612507-29-6
- Purity/Analytical Methods: >99.0%
612507-29-6 / (2S)-2-(4-fluorophenyl)piperazine
Basic Information
CAS
612507-29-6
Multi CAS
Yes
Molecular Formula
C10FH13N2
Molecular Weight
180.220000
Exact Mass
180.106277
InChI
InChI=1S/C10H13FN2/c11-9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-4,10,12-13H,5-7H2/t10-/m1/s1
InChIKey
NZAKSEMIIIZYEM-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.01
TPSA
24.06
LogP / Solubility
WLOGP
1.06
MLOGP
0.93
XLogP3
0.8
Consensus LogP
0.93
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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