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CAS 460094-96-6 tert-Butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate molecular structure lightbox
CAS RN: 460094-96-6

tert-Butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate

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  • Product code: starshine_CAS460094-96-6
  • Purity/Analytical Methods: >99.0%
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460094-96-6 / tert-butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate

Standard CAS: 460094-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
460094-96-6
Multi CAS
No
Molecular Formula
BC16H22N2O2Rf
Molecular Weight
373.260000
Exact Mass
372.084870
InChI
InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3
InChIKey
FMBAGTCXKXRCMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
87.18
TPSA
32.78

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
3.2
Consensus LogP
3.35
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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
Yes
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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