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CAS 2243-95-0 1,4,5-TRINITRONAPHTHALENE molecular structure lightbox
CAS RN: 2243-95-0

1,4,5-TRINITRONAPHTHALENE

  • Product code: SSC-109391
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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 2243-95-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2243-95-0 / 1,4,5-trinitronaphthalene

Standard CAS: 2243-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2243-95-0
Multi CAS
No
Molecular Formula
C10H5N3O6
Molecular Weight
263.160000
Exact Mass
263.017835
SMILES
C1=CC2=C(C=CC(=C2C(=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H5N3O6/c14-11(15)7-4-5-9(13(18)19)10-6(7)2-1-3-8(10)12(16)17/h1-5H
InChIKey
PPJVBBJMDLANLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
63.91
TPSA
129.42

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

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

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