![CAS 2154357-70-5 4-chloro-2-(2,6-dioxopiperidin-3-yl)-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2154357-70-5.png)
CAS RN: 2154357-70-5
4-chloro-2-(2,6-dioxopiperidin-3-yl)-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione
- Product code: SSC-103242
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2154357-70-5 / 4-chloro-2-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-c]pyridine-1,3-dione
Basic Information
CAS
2154357-70-5
Multi CAS
No
Molecular Formula
C12H8ClN3O4
Molecular Weight
293.660000
Exact Mass
293.020333
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=NC=C3)Cl
InChI
InChI=1S/C12H8ClN3O4/c13-9-8-5(3-4-14-9)11(19)16(12(8)20)6-1-2-7(17)15-10(6)18/h3-4,6H,1-2H2,(H,15,17,18)
InChIKey
MAGGTMIXVLLSPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.92
TPSA
96.44
LogP / Solubility
WLOGP
0.14
MLOGP
0.13
XLogP3
0.2
Consensus LogP
0.16
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.8
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)
-4.41
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
2
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