CAS RN: 3515-93-3
3-formylpropiononitrile
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.20260413 | 250mg | In stock | Shanghai | Inquiry |
- Product code: SSC-141994
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
3515-93-3 / 4-oxobutanenitrile
Basic Information
CAS
3515-93-3
Multi CAS
Yes
Molecular Formula
C4H5NO
Molecular Weight
83.090000
Exact Mass
83.037114
InChI
InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2
InChIKey
CGFGIKNLZTZJDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
20.91
TPSA
40.86
LogP / Solubility
WLOGP
0.49
MLOGP
0.42
XLogP3
-0.7
Consensus LogP
0.07
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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