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CAS 5021-44-3 2-(3-NITROPHENYL)QUINOXALINE molecular structure lightbox
CAS RN: 5021-44-3

2-(3-NITROPHENYL)QUINOXALINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 5mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS5021-44-3
  • Purity/Analytical Methods: >99.0%
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5021-44-3 / 2-(3-nitrophenyl)quinoxaline

Standard CAS: 5021-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5021-44-3
Multi CAS
No
Molecular Formula
C14H9N3O2
Molecular Weight
251.240000
Exact Mass
251.069477
InChI
InChI=1S/C14H9N3O2/c18-17(19)11-5-3-4-10(8-11)14-9-15-12-6-1-2-7-13(12)16-14/h1-9H
InChIKey
XTBOWTFVCVWSTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
71.63
TPSA
68.92

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
2.7
Consensus LogP
2.91
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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