CAS RN: 676348-33-7
2′-FLUOROBIPHENYL-3-CARBALDEHYDE
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: starshine_CAS676348-33-7
- Purity/Analytical Methods: >99.0%
676348-33-7 / 3-(2-fluorophenyl)benzaldehyde
Basic Information
CAS
676348-33-7
Multi CAS
No
Molecular Formula
C13FH9O
Molecular Weight
200.210000
Exact Mass
200.063743
InChI
InChI=1S/C13H9FO/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-9H
InChIKey
JEZDTHCXEQVVLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
57.22
TPSA
17.07
LogP / Solubility
WLOGP
3.31
MLOGP
2.91
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.59
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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