CAS RN: 29582-31-8
(4-ETHOXYBENZOYL)-3-ACRYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260422 | 250mg / 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | 15 business days | Inquiry |
- Product code: starshine_CAS29582-31-8
- Purity/Analytical Methods: >99.0%
29582-31-8 / 4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
Basic Information
CAS
29582-31-8
Multi CAS
Yes
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
InChI
InChI=1S/C12H12O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-8H,2H2,1H3,(H,14,15)/b8-7+
InChIKey
WKIKNOMECIZQHQ-BQYQJAHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.72
TPSA
63.6
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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