CAS RN: 874804-05-4
(2-Bromo-5-fluorophenoxy)-acetonitrile
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.20250424 | 100mg / 250mg / 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS874804-05-4
- Purity/Analytical Methods: >99.0%
874804-05-4 / 2-(2-bromo-5-fluorophenoxy)acetonitrile
Basic Information
CAS
874804-05-4
Multi CAS
No
Molecular Formula
BC8H5NORf
Molecular Weight
230.030000
Exact Mass
228.953850
InChI
InChI=1S/C8H5BrFNO/c9-7-2-1-6(10)5-8(7)12-4-3-11/h1-2,5H,4H2
InChIKey
SMNFZJOYQJVJNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.21
TPSA
33.02
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.35
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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