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CAS 690988-86-4 5-(3-CHLOROPHENYL)-3-(3-NITROPHENYL)-1,2,4-OXADIAZOLE molecular structure lightbox
CAS RN: 690988-86-4

5-(3-CHLOROPHENYL)-3-(3-NITROPHENYL)-1,2,4-OXADIAZOLE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250109 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS690988-86-4
  • Purity/Analytical Methods: >99.0%
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690988-86-4 / 5-(3-chlorophenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole

Standard CAS: 690988-86-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
690988-86-4
Multi CAS
No
Molecular Formula
C14H8CLN3O3
Molecular Weight
301.680000
Exact Mass
301.025419
InChI
InChI=1S/C14H8ClN3O3/c15-11-5-1-4-10(7-11)14-16-13(17-21-14)9-3-2-6-12(8-9)18(19)20/h1-8H
InChIKey
DPFAAOXWAMPIIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
17
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
76.83
TPSA
82.06

LogP / Solubility

WLOGP
3.97
MLOGP
3.5
XLogP3
3.9
Consensus LogP
3.79
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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