![CAS 126424-85-9 [(2-OXO-2H-CHROMEN-7-YL)OXY]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126424-85-9.gif)
CAS RN: 126424-85-9
[(2-OXO-2H-CHROMEN-7-YL)OXY]ACETIC ACID
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.20250624 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS126424-85-9
- Purity/Analytical Methods: >99.0%
126424-85-9 / 2-(2-oxochromen-7-yl)oxyacetic acid
Basic Information
CAS
126424-85-9
Multi CAS
No
Molecular Formula
C11H8O5
Molecular Weight
220.180000
Exact Mass
220.037173
SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OCC(=O)O
InChI
InChI=1S/C11H8O5/c12-10(13)6-15-8-3-1-7-2-4-11(14)16-9(7)5-8/h1-5H,6H2,(H,12,13)
InChIKey
YENBPUAYKYLKSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.61
TPSA
76.74
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
1.5
Consensus LogP
1.29
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-3.17
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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