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CAS 252253-32-0 2-(2-phenylpropan-2-yl)-1,3,4-oxadiazole molecular structure lightbox
CAS RN: 252253-32-0

2-(2-phenylpropan-2-yl)-1,3,4-oxadiazole

  • Product code: SSC-120983
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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 252253-32-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

252253-32-0 / 2-(2-phenylpropan-2-yl)-1,3,4-oxadiazole

Standard CAS: 252253-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252253-32-0
Multi CAS
No
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
SMILES
CC(C)(C1=CC=CC=C1)C2=NN=CO2
InChI
InChI=1S/C11H12N2O/c1-11(2,10-13-12-8-14-10)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
IXXIAIHMNPBWFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.87
TPSA
38.92

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.17

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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