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CAS 1103500-32-8 methyl5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole-4-carboxylate molecular structure lightbox
CAS RN: 1103500-32-8

methyl5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole-4-carboxylate

  • Product code: SSC-011436
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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 1103500-32-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1103500-32-8 / methyl 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate

Methyl 5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole-4-carboxylate | methyl 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate | MFCD22370412

Standard CAS: 1103500-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1103500-32-8
Multi CAS
No
Molecular Formula
C15H12F3NO4
Molecular Weight
327.250000
Exact Mass
327.071842
SMILES
COC(=O)C1=C(ON=C1C2=CC=CC=C2OC(F)(F)F)C3CC3
InChI
InChI=1S/C15H12F3NO4/c1-21-14(20)11-12(19-23-13(11)8-6-7-8)9-4-2-3-5-10(9)22-15(16,17)18/h2-5,8H,6-7H2,1H3
InChIKey
INMVEWNAYCVPAI-UHFFFAOYSA-N
Synonyms
Methyl 5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole-4-carboxylate methyl 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate MFCD22370412 Methyl 5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]isoxazole-4-carboxylate SCHEMBL1095858

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
71.94
TPSA
61.56

LogP / Solubility

WLOGP
3.9
MLOGP
3.45
XLogP3
3.6
Consensus LogP
3.65
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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