CAS RN: 25468-87-5
3-(3-FLUOROPHENYL)PROPANENITRILE
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.20260307 | 100mg / 250mg / 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS25468-87-5
- Purity/Analytical Methods: >99.0%
25468-87-5 / 1-fluoro-3-(2-isocyanoethyl)benzene
Basic Information
CAS
25468-87-5
Multi CAS
No
Molecular Formula
C9H8FN
Molecular Weight
149.160000
Exact Mass
149.064077
SMILES
[C-]#[N+]CCC1=CC(=CC=C1)F
InChI
InChI=1S/C9H8FN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2
InChIKey
HSQZIMFMEVQRMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.57
TPSA
4.36
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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