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CAS 90001-53-9 1,3,4-OXADIAZOLE, 2-(2-CHLOROPHENYL)- molecular structure lightbox
CAS RN: 90001-53-9

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

  • Product code: SSC-202321
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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 90001-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

90001-53-9 / 2-(2-chlorophenyl)-1,3,4-oxadiazole

Standard CAS: 90001-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90001-53-9
Multi CAS
No
Molecular Formula
C8H5CLN2O
Molecular Weight
180.590000
Exact Mass
180.009041
InChI
InChI=1S/C8H5ClN2O/c9-7-4-2-1-3-6(7)8-11-10-5-12-8/h1-5H
InChIKey
RERIDVNGUZOJEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.74
TPSA
38.92

LogP / Solubility

WLOGP
2.39
MLOGP
2.1
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.12

Drug-likeness / Medicinal Chemistry

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

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