CAS RN: 62396-98-9
α-Oxo-1,3-benzodioxole-5-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.20250811 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS62396-98-9
- Purity/Analytical Methods: >99.0%
62396-98-9 / 2-(1,3-benzodioxol-5-yl)-2-oxoacetic acid
Basic Information
CAS
62396-98-9
Multi CAS
No
Molecular Formula
C9H6O5
Molecular Weight
194.140000
Exact Mass
194.021523
InChI
InChI=1S/C9H6O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H,11,12)
InChIKey
VIIPQXJHKXQJKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.53
TPSA
72.83
LogP / Solubility
WLOGP
0.68
MLOGP
0.6
XLogP3
1
Consensus LogP
0.76
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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