CAS RN: 267880-92-2
3-(4-Bromo-2-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.20250926 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS267880-92-2
- Purity/Analytical Methods: >99.0%
267880-92-2 / 3-(4-bromo-2-fluorophenyl)-3-oxopropanenitrile
Basic Information
CAS
267880-92-2
Multi CAS
No
Molecular Formula
C9H5BrFNO
Molecular Weight
242.040000
Exact Mass
240.953850
SMILES
C1=CC(=C(C=C1Br)F)C(=O)CC#N
InChI
InChI=1S/C9H5BrFNO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
InChIKey
JYQGDFCINOSMOC-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
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