![CAS 54557-81-2 4-[3,4-(ETHYLENEDIOXY)PHENYL]-4-OXOBUTYRIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54557-81-2.gif)
CAS RN: 54557-81-2
4-[3,4-(ETHYLENEDIOXY)PHENYL]-4-OXOBUTYRIC ACID
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260207 | 50mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS54557-81-2
- Purity/Analytical Methods: >99.0%
54557-81-2 / 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
Basic Information
CAS
54557-81-2
Multi CAS
No
Molecular Formula
C12H12O5
Molecular Weight
236.220000
Exact Mass
236.068473
InChI
InChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)
InChIKey
LMDXEMFSAHAGGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.63
TPSA
72.83
LogP / Solubility
WLOGP
1.51
MLOGP
1.33
Consensus LogP
0.95
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
6-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyridazin-3-ol
- CAS RN: 54558-06-4
- Product Code: SSC-162278
-
-
-
-
