CAS RN: 518070-26-3
Benzeneacetonitrile, 2-fluoro-4-methyl- (9CI)
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.20260412 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS518070-26-3
- Purity/Analytical Methods: >99.0%
518070-26-3 / 2-(2-fluoro-4-methylphenyl)acetonitrile
Basic Information
CAS
518070-26-3
Multi CAS
No
Molecular Formula
C9FH8N
Molecular Weight
149.160000
Exact Mass
149.064077
InChI
InChI=1S/C9H8FN/c1-7-2-3-8(4-5-11)9(10)6-7/h2-3,6H,4H2,1H3
InChIKey
CYKIAFUFMNTJCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.45
TPSA
23.79
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
2
Consensus LogP
2.04
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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