CAS RN: 701-53-1
Benzoyl fluoride, 4-methoxy- (9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS701-53-1
- Purity/Analytical Methods: >99.0%
701-53-1 / 4-methoxybenzoyl fluoride
Basic Information
CAS
701-53-1
Multi CAS
No
Molecular Formula
C8FH7O2
Molecular Weight
154.140000
Exact Mass
154.043008
InChI
InChI=1S/C8H7FO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
YVFLMEGQPCRTTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
38.43
TPSA
26.3
LogP / Solubility
WLOGP
1.8
MLOGP
1.58
XLogP3
2.4
Consensus LogP
1.93
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-2.38
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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