![CAS 39533-43-2 AMINO-BENZO[1,3]DIOXOL-5-YL-ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/39533-43-2.gif)
CAS RN: 39533-43-2
AMINO-BENZO[1,3]DIOXOL-5-YL-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.20251013 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS39533-43-2
- Purity/Analytical Methods: >99.0%
39533-43-2 / 2-amino-2-(1,3-benzodioxol-5-yl)acetic acid
Basic Information
CAS
39533-43-2
Multi CAS
Yes
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
InChI
InChI=1S/C9H9NO4/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4,10H2,(H,11,12)
InChIKey
VFERSVITJKMHLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.13
TPSA
81.78
LogP / Solubility
WLOGP
0.5
MLOGP
0.44
XLogP3
-1.7
Consensus LogP
-0.25
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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