CAS RN: 25859-52-3
3-Butenoic acid, 3-Methyl-, Methyl ester
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.20251223 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS25859-52-3
- Purity/Analytical Methods: >99.0%
25859-52-3 / methyl 3-methylbut-3-enoate
Basic Information
CAS
25859-52-3
Multi CAS
No
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
SMILES
CC(=C)CC(=O)OC
InChI
InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h1,4H2,2-3H3
InChIKey
TVTLCZHNZKWYBL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
31.45
TPSA
26.3
LogP / Solubility
WLOGP
1.13
MLOGP
0.98
XLogP3
1.5
Consensus LogP
1.2
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-2.62
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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