CAS RN: 13209-77-3
ETHYL 7-ACETOXYCOUMARIN-3-CARBOXYLATE
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.20260424 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS13209-77-3
- Purity/Analytical Methods: >99.0%
13209-77-3 / ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
Basic Information
CAS
13209-77-3
Multi CAS
No
Molecular Formula
C14H12O6
Molecular Weight
276.240000
Exact Mass
276.063388
SMILES
CCOC(=O)C1=CC2=C(C=C(C=C2)OC(=O)C)OC1=O
InChI
InChI=1S/C14H12O6/c1-3-18-13(16)11-6-9-4-5-10(19-8(2)15)7-12(9)20-14(11)17/h4-7H,3H2,1-2H3
InChIKey
SKVJGNVETVRDTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
69.75
TPSA
82.81
LogP / Solubility
WLOGP
1.89
MLOGP
1.68
XLogP3
2.1
Consensus LogP
1.89
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
