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CAS 1455-82-9 3-Methyl-5-(4-nitrophenyl)-1,2,4-oxadiazole molecular structure lightbox
CAS RN: 1455-82-9

3-Methyl-5-(4-nitrophenyl)-1,2,4-oxadiazole

  • Product code: SSC-056824
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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 1455-82-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1455-82-9 / 3-methyl-5-(4-nitrophenyl)-1,2,4-oxadiazole

Standard CAS: 1455-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1455-82-9
Multi CAS
No
Molecular Formula
C9H7N3O3
Molecular Weight
205.170000
Exact Mass
205.048741
SMILES
CC1=NOC(=N1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3/c1-6-10-9(15-11-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3
InChIKey
KERMQEPCZAFEFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
51.13
TPSA
82.06

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
2
Consensus LogP
1.89
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.58

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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