![CAS 893734-49-1 3-FLUORO-4′-METHOXY[1,1′-BIPHENYL]-4-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7476578.gif)
CAS RN: 893734-49-1
3-FLUORO-4′-METHOXY[1,1′-BIPHENYL]-4-AMINE
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS893734-49-1
- Purity/Analytical Methods: >99.0%
893734-49-1 / 2-fluoro-4-(4-methoxyphenyl)aniline
Basic Information
CAS
893734-49-1
Multi CAS
No
Molecular Formula
C13FH12NO
Molecular Weight
217.240000
Exact Mass
217.090292
InChI
InChI=1S/C13H12FNO/c1-16-11-5-2-9(3-6-11)10-4-7-13(15)12(14)8-10/h2-8H,15H2,1H3
InChIKey
OYANDXPRTYQMHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.8
TPSA
35.25
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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