CAS RN: 72398-40-4
Benzoyl fluoride, 4-bromo- (9CI)
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS72398-40-4
- Purity/Analytical Methods: >99.0%
72398-40-4 / 4-bromobenzoyl fluoride
Basic Information
CAS
72398-40-4
Multi CAS
No
Molecular Formula
BC7H4ORf
Molecular Weight
203.010000
Exact Mass
201.942960
InChI
InChI=1S/C7H4BrFO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKey
SPKVPJFPBBPGDP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.58
TPSA
17.07
LogP / Solubility
WLOGP
2.56
MLOGP
2.25
XLogP3
3.3
Consensus LogP
2.7
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.14
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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![CAS 72403-05-5 7-CHLORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72403-05-5.gif)
