CAS RN: 19054-27-4
2-Acetyl-3,5-dihydroxyphenylacetic acid ethyl ester
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.20250426 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS19054-27-4
- Purity/Analytical Methods: >99.0%
19054-27-4 / ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate
Basic Information
CAS
19054-27-4
Multi CAS
No
Molecular Formula
C12H14O5
Molecular Weight
238.240000
Exact Mass
238.084124
SMILES
CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)C
InChI
InChI=1S/C12H14O5/c1-3-17-11(16)5-8-4-9(14)6-10(15)12(8)7(2)13/h4,6,14-15H,3,5H2,1-2H3
InChIKey
TURXCFUGBPBPRS-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
5
H-bond donors
2
Molar refractivity
60.11
TPSA
83.83
LogP / Solubility
WLOGP
1.41
MLOGP
1.24
XLogP3
1.6
Consensus LogP
1.42
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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