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CAS 90049-83-5 3-(3-NITROPHENYL)-1,2,4-OXADIAZOLE molecular structure lightbox
CAS RN: 90049-83-5

3-(3-NITROPHENYL)-1,2,4-OXADIAZOLE

  • Product code: SSC-202445
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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 90049-83-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

90049-83-5 / 3-(3-nitrophenyl)-1,2,4-oxadiazole

Standard CAS: 90049-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90049-83-5
Multi CAS
No
Molecular Formula
C8H5N3O3
Molecular Weight
191.140000
Exact Mass
191.033091
InChI
InChI=1S/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-9-5-14-10-8/h1-5H
InChIKey
BXMPGUQFWQUYRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
46.39
TPSA
82.06

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

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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