CAS RN: 39221-42-6
(1-OXO-1,3-DIHYDRO-ISOINDOL-2-YL)-ACETIC ACID
- Product code: SSC-146893
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
39221-42-6 / 2-(3-oxo-1H-isoindol-2-yl)acetic acid
Basic Information
CAS
39221-42-6
Multi CAS
Yes
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
InChI
InChI=1S/C10H9NO3/c12-9(13)6-11-5-7-3-1-2-4-8(7)10(11)14/h1-4H,5-6H2,(H,12,13)
InChIKey
FPVHLXPCDHFPPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.82
TPSA
57.61
LogP / Solubility
WLOGP
0.73
MLOGP
0.64
XLogP3
0.6
Consensus LogP
0.66
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 39223-04-6 5-PROPYL-[1,3,4]THIADIAZOL-2-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/39223-04-6.gif)
