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CAS 2407829-65-4 1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-5-hydroxy- molecular structure lightbox
CAS RN: 2407829-65-4

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-5-hydroxy-

  • Product code: SSC-117231
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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: 0.1g, 0.25g, 1g
  • Available purity: ＞97%
  • 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 2407829-65-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Hong Kong Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

2407829-65-4 / 2-(2,6-dioxopiperidin-3-yl)-5-hydroxybenzo[de]isoquinoline-1,3-dione

Standard CAS: 2407829-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2407829-65-4
Multi CAS
No
Molecular Formula
C17H12N2O5
Molecular Weight
324.290000
Exact Mass
324.074621
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)O
InChI
InChI=1S/C17H12N2O5/c20-9-6-8-2-1-3-10-14(8)11(7-9)17(24)19(16(10)23)12-4-5-13(21)18-15(12)22/h1-3,6-7,12,20H,4-5H2,(H,18,21,22)
InChIKey
WGTKYDFLBDSIPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.28
TPSA
103.78

LogP / Solubility

WLOGP
0.95
MLOGP
0.85
XLogP3
1
Consensus LogP
0.93
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-4.03

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
3.5

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