CAS RN: 914636-74-1
3-(3′-BROMO-4′-FLUOROPHENYL)-3-OXOPROPANENITRILE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250919 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS914636-74-1
- Purity/Analytical Methods: >99.0%
914636-74-1 / 3-(3-bromo-4-fluorophenyl)-3-oxopropanenitrile
Basic Information
CAS
914636-74-1
Multi CAS
No
Molecular Formula
BC9H5NORf
Molecular Weight
242.040000
Exact Mass
240.953850
InChI
InChI=1S/C9H5BrFNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKey
LDRVPDDDAYDBDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.66
TPSA
40.86
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.3
Consensus LogP
2.45
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
