CAS RN: 96928-85-7
2-Butenoic acid, 3-Methyl-4-oxo-, Methyl ester, (Z)-
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.20250114 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS96928-85-7
- Purity/Analytical Methods: >99.0%
96928-85-7 / methyl (E)-3-methyl-4-oxobut-2-enoate
Basic Information
CAS
96928-85-7
Multi CAS
Yes
Molecular Formula
C6H8O3
Molecular Weight
128.130000
Exact Mass
128.047344
InChI
InChI=1S/C6H8O3/c1-5(4-7)3-6(8)9-2/h3-4H,1-2H3/b5-3-
InChIKey
MQEABLCNUISMMX-HYXAFXHYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
31.84
TPSA
43.37
LogP / Solubility
WLOGP
0.3
MLOGP
0.26
XLogP3
0.2
Consensus LogP
0.25
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
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)
-3.29
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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