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CAS 13980-04-6 hexahydro-1,3,5-trinitroso-1,3,5-triazine molecular structure lightbox
CAS RN: 13980-04-6

hexahydro-1,3,5-trinitroso-1,3,5-triazine

  • Product code: SSC-050334
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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 13980-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

13980-04-6 / 1,3,5-trinitroso-1,3,5-triazinane

Standard CAS: 13980-04-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13980-04-6
Multi CAS
No
Molecular Formula
C3H6N6O3
Molecular Weight
174.120000
Exact Mass
174.050138
SMILES
C1N(CN(CN1N=O)N=O)N=O
InChI
InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2
InChIKey
HFWOSHMLDRSIDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
37.5
TPSA
98.01

LogP / Solubility

WLOGP
-0.18
MLOGP
-0.16
XLogP3
0.2
Consensus LogP
-0.05
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1
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)
-3.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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