CAS RN: 175136-84-2
2-FLUOROBENZENE-1,3-DIACETONITRILE
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.20250226 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS175136-84-2
- Purity/Analytical Methods: >99.0%
175136-84-2 / 2-[3-(cyanomethyl)-2-fluorophenyl]acetonitrile
Basic Information
CAS
175136-84-2
Multi CAS
No
Molecular Formula
C10H7FN2
Molecular Weight
174.170000
Exact Mass
174.059326
SMILES
C1=CC(=C(C(=C1)CC#N)F)CC#N
InChI
InChI=1S/C10H7FN2/c11-10-8(4-6-12)2-1-3-9(10)5-7-13/h1-3H,4-5H2
InChIKey
JUBROZINNOMDLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.03
TPSA
47.58
LogP / Solubility
WLOGP
1.96
MLOGP
1.72
XLogP3
1.3
Consensus LogP
1.66
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.39
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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