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CAS 2006277-46-7 3-[[(2-Tetrahydropyranyl)oxy][4-(trifluoromethyl)phenyl]methyl]isoxazole-4-carboxylic Acid molecular structure lightbox
CAS RN: 2006277-46-7

3-[[(2-Tetrahydropyranyl)oxy][4-(trifluoromethyl)phenyl]methyl]isoxazole-4-carboxylic Acid

  • Product code: SSC-094496
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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 2006277-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2006277-46-7 / 3-[oxan-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxylic acid

Standard CAS: 2006277-46-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-46-7
Multi CAS
No
Molecular Formula
C17H16F3NO5
Molecular Weight
371.310000
Exact Mass
371.098057
SMILES
C1CCOC(C1)OC(C2=CC=C(C=C2)C(F)(F)F)C3=NOC=C3C(=O)O
InChI
InChI=1S/C17H16F3NO5/c18-17(19,20)11-6-4-10(5-7-11)15(26-13-3-1-2-8-24-13)14-12(16(22)23)9-25-21-14/h4-7,9,13,15H,1-3,8H2,(H,22,23)
InChIKey
AWNLIDOSPILLRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.43
TPSA
81.79

LogP / Solubility

WLOGP
4.02
MLOGP
3.56
XLogP3
3
Consensus LogP
3.53
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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