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CAS 159693-09-1 4-Isoxazolecarboxylic acid, 3-(4-fluorophenyl)-5-Methyl-, Methyl molecular structure lightbox
CAS RN: 159693-09-1

4-Isoxazolecarboxylic acid, 3-(4-fluorophenyl)-5-Methyl-, Methyl

  • Product code: SSC-067656
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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 159693-09-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

159693-09-1 / methyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

Standard CAS: 159693-09-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159693-09-1
Multi CAS
No
Molecular Formula
C12H10FNO3
Molecular Weight
235.210000
Exact Mass
235.064471
SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)F)C(=O)OC
InChI
InChI=1S/C12H10FNO3/c1-7-10(12(15)16-2)11(14-17-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKey
JTXOFNWDTGMOHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.97
TPSA
52.33

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.4
Consensus LogP
2.42
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-2.33

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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