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CAS 827-58-7 2-p-tolyl-1,3,4-oxadiazole molecular structure lightbox
CAS RN: 827-58-7

2-p-tolyl-1,3,4-oxadiazole

  • Product code: SSC-190764
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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 827-58-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

827-58-7 / 2-(4-methylphenyl)-1,3,4-oxadiazole

Standard CAS: 827-58-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
827-58-7
Multi CAS
No
Molecular Formula
C9H8N2O
Molecular Weight
160.170000
Exact Mass
160.063663
InChI
InChI=1S/C9H8N2O/c1-7-2-4-8(5-3-7)9-11-10-6-12-9/h2-6H,1H3
InChIKey
ZSAGZTDFXXUAOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.47
TPSA
38.92

LogP / Solubility

WLOGP
2.05
MLOGP
1.79
XLogP3
1.8
Consensus LogP
1.88
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.25

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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