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CAS 49558-02-3 1,2,5-Oxadiazole,3-methyl-4-nitro-,2-oxide(9CI) molecular structure lightbox
CAS RN: 49558-02-3

1,2,5-Oxadiazole,3-methyl-4-nitro-,2-oxide(9CI)

  • Product code: SSC-155770
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 49558-02-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Shenzhen Inquiry

49558-02-3 / 3-methyl-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium

Standard CAS: 49558-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
49558-02-3
Multi CAS
No
Molecular Formula
C3H3N3O4
Molecular Weight
145.070000
Exact Mass
145.012356
InChI
InChI=1S/C3H3N3O4/c1-2-3(5(7)8)4-10-6(2)9/h1H3
InChIKey
RGZZPXRWOUTAPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
26.85
TPSA
96.11

LogP / Solubility

WLOGP
-0.48
MLOGP
-0.42
XLogP3
0.8
Consensus LogP
-0.03
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.33
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.94

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

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