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CAS 668970-85-2 5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxylic acid molecular structure lightbox
CAS RN: 668970-85-2

5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxylic acid

  • Product code: SSC-176532
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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 668970-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

668970-85-2 / 5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid

Standard CAS: 668970-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
668970-85-2
Multi CAS
No
Molecular Formula
C11F3H6NO3
Molecular Weight
257.160000
Exact Mass
257.029978
InChI
InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-6(2-4-7)9-5-8(10(16)17)15-18-9/h1-5H,(H,16,17)
InChIKey
RILMWGDLHDRILD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.9
TPSA
63.33

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
2.8
Consensus LogP
2.85
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-2.12

Drug-likeness / Medicinal Chemistry

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

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