Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
928-53-0 / but-2-enedinitrile
Basic Information
CAS
928-53-0
Multi CAS
Yes
Molecular Formula
C4H2N2
Molecular Weight
78.070000
Exact Mass
78.021798
InChI
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H
InChIKey
KYPOHTVBFVELTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
H-bond acceptors
2
Molar refractivity
20.37
TPSA
47.58
LogP / Solubility
WLOGP
0.59
MLOGP
0.5
XLogP3
-0.2
Consensus LogP
0.3
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.66
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)
-2.78
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
