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CAS 126633-02-1 5-(3-Nitrophenyl)-1,2-oxazole molecular structure lightbox
CAS RN: 126633-02-1

5-(3-Nitrophenyl)-1,2-oxazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250622 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS126633-02-1
  • Purity/Analytical Methods: >99.0%
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126633-02-1 / 5-(3-nitrophenyl)-1,2-oxazole

Standard CAS: 126633-02-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126633-02-1
Multi CAS
No
Molecular Formula
C9H6N2O3
Molecular Weight
190.160000
Exact Mass
190.037842
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=NO2
InChI
InChI=1S/C9H6N2O3/c12-11(13)8-3-1-2-7(6-8)9-4-5-10-14-9/h1-6H
InChIKey
RGDHTIOOORKVRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48.59
TPSA
69.17

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
1.9
Consensus LogP
2.04
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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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