CAS RN: 4479-75-8
3-methylbut-2-enamide
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.20251016 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS4479-75-8
- Purity/Analytical Methods: >99.0%
4479-75-8 / 3-methylbut-2-enamide
Basic Information
CAS
4479-75-8
Multi CAS
No
Molecular Formula
C5H9NO
Molecular Weight
99.130000
Exact Mass
99.068414
InChI
InChI=1S/C5H9NO/c1-4(2)3-5(6)7/h3H,1-2H3,(H2,6,7)
InChIKey
WHNPOQXWAMXPTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
28.63
TPSA
43.09
LogP / Solubility
WLOGP
0.44
MLOGP
0.37
XLogP3
0.6
Consensus LogP
0.47
Log S (ESOL)
-0.66
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
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)
-3.01
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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