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CAS 1121-13-7 ISOXAZOLE, 4-NITRO- molecular structure lightbox
CAS RN: 1121-13-7

ISOXAZOLE, 4-NITRO-

  • Product code: SSC-012574
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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: 5g
  • Available purity: ＞97%
  • 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 1121-13-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

1121-13-7 / 4-nitro-1,2-oxazole

4-NITROISOXAZOLE | DTXSID50462533 | RefChem:295082

Standard CAS: 1121-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1121-13-7
Multi CAS
No
Molecular Formula
C3H2N2O3
Molecular Weight
114.060000
Exact Mass
114.006542
SMILES
C1=C(C=NO1)[N+](=O)[O-]
InChI
InChI=1S/C3H2N2O3/c6-5(7)3-1-4-8-2-3/h1-2H
InChIKey
LLLMLGQOFWRRTH-UHFFFAOYSA-N
Synonyms
4-NITROISOXAZOLE DTXSID50462533 RefChem:295082 DTXCID40413352 4-nitro-1,2-oxazole

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
23.16
TPSA
69.17

LogP / Solubility

WLOGP
0.58
MLOGP
0.5
XLogP3
0.2
Consensus LogP
0.43
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.01
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

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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