CAS RN: 794574-92-8
2-Butenoic acid, 2-cyano-3-hydroxy-, ethyl ester, (2Z)-
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.20260626 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS794574-92-8
- Purity/Analytical Methods: >99.0%
794574-92-8 / ethyl (Z)-2-cyano-3-hydroxybut-2-enoate
Basic Information
CAS
794574-92-8
Multi CAS
Yes
Molecular Formula
C7H9NO3
Molecular Weight
155.150000
Exact Mass
155.058243
InChI
InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h9H,3H2,1-2H3/b6-5-
InChIKey
ZCGIXZHJMNCSDQ-WAYWQWQTSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
37.57
TPSA
70.32
LogP / Solubility
WLOGP
0.91
MLOGP
0.79
XLogP3
1.2
Consensus LogP
0.97
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.02
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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