CAS RN: 2469-99-0
3-Oxobutanenitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250609 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Guangdong, Hebei | Inquiry |
- Product code: starshine_CAS2469-99-0
- Purity/Analytical Methods: >99.0%
2469-99-0 / 3-oxobutanenitrile
Basic Information
CAS
2469-99-0
Multi CAS
No
Molecular Formula
C4H5NO
Molecular Weight
83.090000
Exact Mass
83.037114
SMILES
CC(=O)CC#N
InChI
InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
InChIKey
OPXYNEYEDHAXOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
20.91
TPSA
40.86
LogP / Solubility
WLOGP
0.49
MLOGP
0.42
XLogP3
-0.2
Consensus LogP
0.24
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very 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)
-2.88
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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