CAS RN: 2171780-01-9
2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-104637
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 10g, 5g
- Available purity: >95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 3 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 3 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 3 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 3 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 1 In Stock | Beijing | Inquiry |
2171780-01-9 / 2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxylic acid
Basic Information
CAS
2171780-01-9
Multi CAS
No
Molecular Formula
C14H12N2O5
Molecular Weight
288.250000
Exact Mass
288.074621
SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)C(=O)O
InChI
InChI=1S/C14H12N2O5/c17-11-4-3-10(12(18)15-11)16-6-8-5-7(14(20)21)1-2-9(8)13(16)19/h1-2,5,10H,3-4,6H2,(H,20,21)(H,15,17,18)
InChIKey
BMBNTSFSFRJPGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.45
TPSA
103.78
LogP / Solubility
WLOGP
0.15
MLOGP
0.14
XLogP3
-0.3
Consensus LogP
0.0000
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.89
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)
-4.37
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
3
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