CAS RN: 445-83-0
4-Fluoro-2-nitroanisole
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTF0615
- Purity/Analytical Methods: >98.0%(GC)
445-83-0 / 4-fluoro-1-methoxy-2-nitrobenzene
Basic Information
CAS
445-83-0
Multi CAS
No
Molecular Formula
C7FH6NO3
Molecular Weight
171.130000
Exact Mass
171.033171
InChI
InChI=1S/C7H6FNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey
FWLPYISRFBKEKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
39.61
TPSA
52.37
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
1.9
Consensus LogP
1.72
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >96.0%(GC)
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