CAS RN: 125732-13-0
ETHYL 3-(2,6-DIMETHOXYPHENYL)-3-OXOPROPANOATE
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.20260530 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS125732-13-0
- Purity/Analytical Methods: >99.0%
125732-13-0 / ethyl 3-(2,6-dimethoxyphenyl)-3-oxopropanoate
Basic Information
CAS
125732-13-0
Multi CAS
No
Molecular Formula
C13H16O5
Molecular Weight
252.260000
Exact Mass
252.099774
SMILES
CCOC(=O)CC(=O)C1=C(C=CC=C1OC)OC
InChI
InChI=1S/C13H16O5/c1-4-18-12(15)8-9(14)13-10(16-2)6-5-7-11(13)17-3/h5-7H,4,8H2,1-3H3
InChIKey
BRLFOVUCDCNWOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
65.13
TPSA
61.83
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
1.9
Consensus LogP
1.79
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.55
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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