CAS RN: 1261744-72-2
2-(3-fluoro-2-iodophenyl)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.20260407 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1261744-72-2
- Purity/Analytical Methods: >99.0%
1261744-72-2 / 2-(3-fluoro-2-iodophenyl)acetonitrile
Basic Information
CAS
1261744-72-2
Multi CAS
No
Molecular Formula
C8H5FIN
Molecular Weight
261.030000
Exact Mass
260.945070
SMILES
C1=CC(=C(C(=C1)F)I)CC#N
InChI
InChI=1S/C8H5FIN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
InChIKey
GWKBSXPUMKJOHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.43
TPSA
23.79
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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