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CAS 2460-59-5 3,5-DINITROSALICYLALDEHYDE molecular structure lightbox
CAS RN: 2460-59-5

3,5-DINITROSALICYLALDEHYDE

  • Product code: SSC-119416
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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 2460-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2460-59-5 / 2-hydroxy-3,5-dinitrobenzaldehyde

Standard CAS: 2460-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2460-59-5
Multi CAS
No
Molecular Formula
C7H4N2O6
Molecular Weight
212.120000
Exact Mass
212.006936
SMILES
C1=C(C=C(C(=C1C=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H
InChIKey
FLJXIBHYDIMYRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
46.8
TPSA
123.58

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.1
Consensus LogP
1.01
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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