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CAS 260046-96-6 3-[3-(TRIFLUOROMETHOXY)PHENYL]ISOXAZOLE molecular structure lightbox
CAS RN: 260046-96-6

3-[3-(TRIFLUOROMETHOXY)PHENYL]ISOXAZOLE

  • Product code: SSC-122817
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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 260046-96-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

260046-96-6 / 3-[3-(trifluoromethoxy)phenyl]-1,2-oxazole

Standard CAS: 260046-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260046-96-6
Multi CAS
No
Molecular Formula
C10H6F3NO2
Molecular Weight
229.150000
Exact Mass
229.035063
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C2=NOC=C2
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-2-7(6-8)9-4-5-15-14-9/h1-6H
InChIKey
STSFJGNRFUHEED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.62
TPSA
35.26

LogP / Solubility

WLOGP
3.24
MLOGP
2.85
XLogP3
3.2
Consensus LogP
3.1
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-1.82

Drug-likeness / Medicinal Chemistry

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

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