![CAS 54011-33-5 3-BENZO[1,3]DIOXOL-5-YL-3-OXO-PROPIONIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54011-33-5.gif)
CAS RN: 54011-33-5
3-BENZO[1,3]DIOXOL-5-YL-3-OXO-PROPIONIC ACID 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 | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250107 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS54011-33-5
- Purity/Analytical Methods: >99.0%
54011-33-5 / methyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate
Basic Information
CAS
54011-33-5
Multi CAS
No
Molecular Formula
C11H10O5
Molecular Weight
222.190000
Exact Mass
222.052823
InChI
InChI=1S/C11H10O5/c1-14-11(13)5-8(12)7-2-3-9-10(4-7)16-6-15-9/h2-4H,5-6H2,1H3
InChIKey
QYNFBQXZTZKAEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
53.53
TPSA
61.83
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
0.7
Consensus LogP
0.96
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-3.25
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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