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CAS 1063995-54-9 3-(7-nitro-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione molecular structure lightbox
CAS RN: 1063995-54-9

3-(7-nitro-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

  • Product code: SSC-008073
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1063995-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1063995-54-9 / 3-(4-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

1-oxo-2-(2,6-dioxopiperidine-3-yl)-7-nitroisoindoline | 3-(7-Nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione | 3-(4-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

Standard CAS: 1063995-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1063995-54-9
Multi CAS
No
Molecular Formula
C13H11N3O5
Molecular Weight
289.240000
Exact Mass
289.069870
SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O5/c17-10-5-4-9(12(18)14-10)15-6-7-2-1-3-8(16(20)21)11(7)13(15)19/h1-3,9H,4-6H2,(H,14,17,18)
InChIKey
QXMIBFXPGQHNCP-UHFFFAOYSA-N
Synonyms
1-oxo-2-(2,6-dioxopiperidine-3-yl)-7-nitroisoindoline 3-(7-Nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione 3-(4-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione SCHEMBL1398928 3-(7-Nitro-1-oxo-2-isoindolinyl)piperidine-2,6-dione

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.14
TPSA
109.62

LogP / Solubility

WLOGP
0.36
MLOGP
0.32
Consensus LogP
0.23
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-4.23

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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