CAS RN: 338454-98-1
4-(4-Bromo-2-fluorobenzyl)morpholine
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS338454-98-1
- Purity/Analytical Methods: >99.0%
338454-98-1 / 4-[(4-bromo-2-fluorophenyl)methyl]morpholine
Basic Information
CAS
338454-98-1
Multi CAS
No
Molecular Formula
BC11H13NORf
Molecular Weight
274.130000
Exact Mass
273.016450
InChI
InChI=1S/C11H13BrFNO/c12-10-2-1-9(11(13)7-10)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8H2
InChIKey
OQMLJVPTCMLEGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
60.2
TPSA
12.47
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.2
Consensus LogP
2.25
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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