CAS RN: 1735-97-3
2-cyano-N-(3-fluorophenyl)acetamide
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.20250911 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1735-97-3
- Purity/Analytical Methods: >99.0%
1735-97-3 / 2-cyano-N-(3-fluorophenyl)acetamide
Basic Information
CAS
1735-97-3
Multi CAS
No
Molecular Formula
C9H7FN2O
Molecular Weight
178.160000
Exact Mass
178.054241
SMILES
C1=CC(=CC(=C1)F)NC(=O)CC#N
InChI
InChI=1S/C9H7FN2O/c10-7-2-1-3-8(6-7)12-9(13)4-5-11/h1-3,6H,4H2,(H,12,13)
InChIKey
RUDCQQISSGIFRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.26
TPSA
52.89
LogP / Solubility
WLOGP
1.68
MLOGP
1.47
XLogP3
2
Consensus LogP
1.72
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.62
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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