CAS RN: 57115-24-9
3-oxo-2-phenylbutanenitrile
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.20251019 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS57115-24-9
- Purity/Analytical Methods: >99.0%
57115-24-9 / 3-oxo-2-pyridin-2-ylbutanenitrile
Basic Information
CAS
57115-24-9
Multi CAS
No
Molecular Formula
C9H8N2O
Molecular Weight
160.170000
Exact Mass
160.063663
InChI
InChI=1S/C9H8N2O/c1-7(12)8(6-10)9-4-2-3-5-11-9/h2-5,8H,1H3
InChIKey
ZKSFBSZAPWNWFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.27
TPSA
53.75
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
0.5
Consensus LogP
0.97
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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