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CAS 517870-16-5 METHYL 5-(4-FLUOROPHENYL)ISOXAZOLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 517870-16-5

METHYL 5-(4-FLUOROPHENYL)ISOXAZOLE-3-CARBOXYLATE

  • Product code: SSC-158738
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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: 5g
  • 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 517870-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

517870-16-5 / methyl 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate

Standard CAS: 517870-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
517870-16-5
Multi CAS
No
Molecular Formula
C11FH8NO3
Molecular Weight
221.180000
Exact Mass
221.048821
InChI
InChI=1S/C11H8FNO3/c1-15-11(14)9-6-10(16-13-9)7-2-4-8(12)5-3-7/h2-6H,1H3
InChIKey
NBLMSLSUZWYTFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
53.24
TPSA
52.33

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.3
Consensus LogP
2.19
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-2.46

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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