CAS RN: 4525-25-1
2-Butenoic acid, 3-hydroxy-, methyl ester, (2Z)- (9CI)
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260419 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS4525-25-1
- Purity/Analytical Methods: >99.0%
4525-25-1 / methyl (Z)-3-hydroxybut-2-enoate
Basic Information
CAS
4525-25-1
Multi CAS
No
Molecular Formula
C5H8O3
Molecular Weight
116.110000
Exact Mass
116.047344
InChI
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3/b4-3-
InChIKey
DHVOJYDALVUWPZ-ARJAWSKDSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
28.4
TPSA
46.53
LogP / Solubility
WLOGP
0.62
MLOGP
0.54
XLogP3
0.9
Consensus LogP
0.69
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.05
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)
-2.99
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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- CAS RN: 4525-33-1
- Product Code: starshine_CAS4525-33-1
- Purity/Analytical method: >99.0%
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