CAS RN: 937608-56-5
3-CHLORO-4-(4-FLUOROPHENOXY)ANILINE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS937608-56-5
- Purity/Analytical Methods: >99.0%
937608-56-5 / 3-chloro-4-(4-fluorophenoxy)aniline
Basic Information
CAS
937608-56-5
Multi CAS
Yes
Molecular Formula
C12H9CLFNO
Molecular Weight
237.660000
Exact Mass
237.035670
InChI
InChI=1S/C12H9ClFNO/c13-11-7-9(15)3-6-12(11)16-10-4-1-8(14)2-5-10/h1-7H,15H2
InChIKey
GFNXPQYBXNTHIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.34
TPSA
35.25
LogP / Solubility
WLOGP
3.85
MLOGP
3.4
XLogP3
3.5
Consensus LogP
3.58
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
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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